InChI=1/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H

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Search term: OMPJBNCRMGITSC-UHFFFAOYAV
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Inherent Properties, Identifiers and References

ChemSpider ID:	6919
Empirical Formula:	C₁₄H₁₀O₄
Molecular Weight:	242.2268
Nominal Mass:	242 Da
Average Mass:	242.2268 Da
Monoisotopic Mass:	242.057909 Da

Systematic Name:

benzoyl benzenecarboperoxoate

SMILES:

O=C(OOC(=O)c1ccccc1)c2ccccc2

InChI:

InChI=1/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H

InChIKey:

OMPJBNCRMGITSC-UHFFFAOYAV

Std. InChI:

InChI=1S/C14H10O4/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H

Std. InChIKey:

OMPJBNCRMGITSC-UHFFFAOYSA-N

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Wikipedia Article(s)

.]] Benzoyl peroxide () is an organic compound in the organic peroxide family. It consists of two benzoyl groups joined by a peroxide group. Its structural formula is ₂O₂. It is one of the most important organic peroxides in terms of applications and the scale of its production. Benzoyl peroxide is used as an acne treatment, for improving flour, for bleaching hair and teeth, for polymerising polyester and many other uses. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Molecule of the Day Article: Benzoyl Peroxide (Explodey skin care)

User Data

experimental physchem properties

Melting Point: ca. 105 C (decomposes)

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: Decomposes explosively

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 176F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 41 C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.33

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Solubility: <1%

No description available

Ionization Potential: ?

No description available

Vapor Pressure: <1 mmHg

No description available

miscellaneous

Appearance: Colorless to white crystals or a granular powder with a faint, benzaldehyde-like odor.

Visual appearance of the given substance.

Appearance: white powder or crystals

Visual appearance of the given substance.

Stability: Strong oxidizer. Highly flammable. Do not grind or subject to shock or friction.Incompatible with reducing agents, acids, bases, alcohols, metals,organic materials. Contact with combustible material, heating or friction may cause fire or explosion.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 7710 mg kg-1, ORL-MUS LD50 5700 mg kg-1, SKN-MAM LD50 > 1000 mg kg-1, IPR-MUS LD50 250 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: DANGER: OXIDIZER, causes CNS injury

See Chemical Safety

Safety: Safety glasses, rubber gloves, adequate ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, mucous membrane; sensitization dermatitis

No description available

Target Organs: Eyes, skin, respiratory system

No description available

Incompatibilities and Reactivities: Combustible substances (wood, paper, etc.), acids, alkalis, alcohols, amines, ethers [Note: Containers may explode when heated. Extremely explosion-sensitive to shock, heat & friction.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily

No description available

Exposure Limits: NIOSH REL : TWA 5 mg/m 3 OSHA PEL : TWA 5 mg/m 3

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

BENZACLIN [Wiki]

Benzoyl peroxide (USP)

Diphenylperoxyanhydrid

Diphenylperoxyanhydride

diphénylperoxyanhydride

Oxy 5

117989-71-6 [RN]

132323-44-5 [RN]

143928-58-9 [RN]

202-327-6 [EINECS/ELINCS]

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	3.47	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.47	ACD/LogD (pH 7.4):	3.47
ACD/BCF (pH 5.5):	256.78	ACD/BCF (pH 7.4):	256.78
ACD/KOC (pH 5.5):	1846.61	ACD/KOC (pH 7.4):	1846.61
#H bond acceptors:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.585	Molar Refractivity:	64.73 cm³
Molar Volume:	193.1 cm³	Polarizability:	25.66 10^-24cm³
Surface Tension:	49.6 dyne/cm	Density:	1.254 g/cm³
Flash Point:	154.2 °C	Enthalpy of Vaporization:	59.43 kJ/mol
Boiling Point:	349.7 °C at 760 mmHg	Vapour Pressure:	4.61E-05 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.43
    Log Kow (Exper. database match) =  3.46
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -2.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-005  (Modified Grain method)
    MP  (exp database):  105 deg C
    Subcooled liquid VP: 0.000423 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  28.97
       log Kow used: 3.46 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  9.1 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  394.52 mg/L
    Wat Sol (Exper. database match) =  9.10
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Peroxy Acids

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.54E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.668E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (exp database)
  Log Kaw used:  -3.839  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8884
   Biowin2 (Non-Linear Model)     :   0.9596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7079  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0737
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0564 Pa (0.000423 mm Hg)
  Log Koa (Koawin est  ): 7.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.32E-005 
       Octanol/air (Koa) model:  4.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00192 
       Mackay model           :  0.00424 
       Octanol/air (Koa) model:  0.000391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5549 E-12 cm3/molecule-sec
      Half-Life =     3.009 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771
      Log Koc:  2.887 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.433E+004  L/mol-sec
  Kb Half-Life at pH 8:      12.758  seconds
  Kb Half-Life at pH 7:       2.126  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.964 (BCF = 92.09)
       log Kow used: 3.46 (expkow database)

 Volatilization from Water:
    Henry LC:  3.54E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        259  hours   (10.79 days)
    Half-Life from Model Lake :       2956  hours   (123.2 days)

 Removal In Wastewater Treatment:
    Total removal:              12.32  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.97  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.46            72.2         1000       
   Water     17.5            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 0, 0, 0, 0, 4, 2, 0, 0, 0, 0, 10, 0, 0, 12, 4, 2, 0, 0, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.22
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.13
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.09
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Serine Proteases	Thrombin	1ba8	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00