InChI=1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3

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Inherent Properties, Identifiers and References

ChemSpider ID:	7176
Empirical Formula:	C₈H₈O₃
Molecular Weight:	152.1473
Nominal Mass:	152 Da
Average Mass:	152.1473 Da
Monoisotopic Mass:	152.047344 Da

Systematic Name:

methyl 4-hydroxybenzoate

SMILES:

O=C(OC)c1ccc(O)cc1 Copy

InChI:

InChI=1/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 Copy

InChIKey:

LXCFILQKKLGQFO-UHFFFAOYAH

Std. InChI:

InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 Copy

Std. InChIKey:

LXCFILQKKLGQFO-UHFFFAOYSA-N

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User Data

experimental physchem properties

Melting Point: 126-128

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

Melting Point: 127 C

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: ca 280 dec.

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

Boiling Point: 275 C

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

Solubility: -1.78

No description available

miscellaneous

Appearance: white crystalline powder

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong oxidizing agents, strong bases.

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

Toxicity: IPR-MUS LD50 960 mg kg-1, SCU-RAT LD50 > 500 mg kg-1, ORL-MUS LD50 > 8000 mg kg-1, ORL-RBT LD50 6000 mg kg-1, ORL-GPG LD50 3000 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: WARNING: Irreversible damage risk, protect skin/eyes/lungs.

See Chemical Safety

Safety: Minimize contact.

See Chemical Safety

Names and Synonyms

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

4-(Carbomethoxy)phenol

4-Hydroxybenzoate de méthyle

benzoic acid, 4-hydroxy-, methyl ester

Killitol

Mekkings M

Metagin

Methyl 4-Hydroxybenzoate

Methyl-4-hydroxybenzoat

Para M

202-785-7 [EINECS/ELINCS]

More...

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	1.87	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.86	ACD/LogD (pH 7.4):	1.81
ACD/BCF (pH 5.5):	15.36	ACD/BCF (pH 7.4):	13.68
ACD/KOC (pH 5.5):	245.82	ACD/KOC (pH 7.4):	219.01
#H bond acceptors:	3	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	35.53 Å²
Index of Refraction:	1.547	Molar Refractivity:	39.9 cm³
Molar Volume:	125.7 cm³	Polarizability:	15.82 10^-24cm³
Surface Tension:	45.7 dyne/cm	Density:	1.209 g/cm³
Flash Point:	116.4 °C	Enthalpy of Vaporization:	52.38 kJ/mol
Boiling Point:	265.5 °C at 760 mmHg	Vapour Pressure:	0.00555 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.00
    Log Kow (Exper. database match) =  1.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000855  (Modified Grain method)
    MP  (exp database):  131 deg C
    BP  (exp database):  275 dec deg C
    Subcooled liquid VP: 0.00986 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):  5981
       log Kow used: 1.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2500 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4250.6 mg/L
    Wat Sol (Exper. database match) =  2500.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-009  atm-m3/mole
   Group Method:   2.23E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.862E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (exp database)
  Log Kaw used:  -6.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.791
      Log Koa (experimental database):  8.570

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9651
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0595  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8969  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7007
   Biowin6 (MITI Non-Linear Model):   0.8275
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6274
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.31 Pa (0.00986 mm Hg)
  Log Koa (Exp database): 8.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-006 
       Octanol/air (Koa) model:  9.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.24E-005 
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.00724 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0649 E-12 cm3/molecule-sec
      Half-Life =     0.967 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.600 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.365E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.451  years  
  Kb Half-Life at pH 7:      34.506  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.809 (BCF = 6.445)
       log Kow used: 1.96 (expkow database)

 Volatilization from Water:
    Henry LC:  2.23E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.239E+005  hours   (1.349E+004 days)
    Half-Life from Model Lake : 3.533E+006  hours   (1.472E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0422          23.2         1000       
   Water     23.4            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.0792          3.24e+003    0          
     Persistence Time: 695 hr

MeSH

SimBioSys LASSO