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3-Methylphenol

ChemSpider ID: 21105871
Molecular Formula: C₇H₈O
Average mass: 108.137802 Da
Monoisotopic mass: 108.057518 Da
Systematic name

m-Cresol
SMILES and InChIs

SMILES:

Cc1cccc(c1)O Copied

Std. InChI:

InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 Copied

Std. InChIKey:

RLSSMJSEOOYNOY-UHFFFAOYSA-N Copied
Cite this record
CSID:21105871, http://www.chemspider.com/Chemical-Structure.21105871.html (accessed 00:19, May 24, 2013) Copied

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

3-Methylphenol [Wiki]

1-Hydroxy-3-methylbenzene

3-Hydroxytoluene

GALLEX

m-Cresol [Wiki]

meta-cresol

m-Kresol [German]

m-toluol

phenol, 3-methyl-

QR C1 [WLN]

More...

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

CHEBI:17231 [DBID]

442391_SUPELCO [DBID]

65996_FLUKA [DBID]

bmse000350 [DBID]

C85727_ALDRICH [DBID]

MFCD00002302 [DBID]

UN 2076 [DBID]

W353000_ALDRICH [DBID]

Properties

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

11-12 deg C (11-12 °C) Alfa Aesar

11 C (11 °C) Oxford University Chemical Safety Data

Experimental Boiling Point:

202-204 deg C (202-204 °C) Alfa Aesar

397 F (202.7778 °C) NIOSH

201 °C Food and Agriculture Organization of the United Nations

203 C (203 °C) Oxford University Chemical Safety Data

Experimental Ionization Potent:

8.98 Ev NIOSH

Experimental Flash Point:

10 °C Tokyo Chemical Industry Ltd

86 deg C (86 °C) Alfa Aesar

(Liquid) Alfa Aesar

187 F (86.1111 °C) NIOSH

86 C (86 °C) Oxford University Chemical Safety Data

Experimental Freezing Point:

54 F (12.2222 °C) NIOSH

Experimental Refraction Index:

1.54 Alfa Aesar

1.537-1.543 Food and Agriculture Organization of the United Nations

Experimental Solubility:

-0.68 Egon Willighagen

2% NIOSH

Soluble in water, alcohol, ether, chloroform Alfa Aesar

Predicted Physico-chemical Properties

Predicted Melting Point:

8-10 deg C (8-10 °C) J and K Scientific

Miscellaneous

Appearance:

Colorless to yellowish liquid with a sweet, tarry odor. [Note: A solid below 54F.] NIOSH

colourless to light yellow liquid Oxford University Chemical Safety Data

Colourless to yellow-brown liquid, dry, tarry, medicinal-leathery, phenolic odour Food and Agriculture Organization of the United Nations

Stability:

Stable. Combustible. Incompatible withstrong oxidizing agents, strong bases, strong acids, aluminium,aluminium alloys. Air and light sensitive. Hygroscopic. Oxford University Chemical Safety Data

Toxicity:

ORL-RAT LD50 242 mg kg-1, SKN-RAT LD50 620 mg kg-1, IPR-MUS LD50 168 mg kg-1, ORL-MUS LD50 828 mg kg-1 Oxford University Chemical Safety Data

Safety:

DANGER: Causes GI injury; skin, eye & respiratory irritation Alfa Aesar

Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data

First-Aid:

Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH

Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH

Symptoms:

Irritation eyes, skin, mucous membrane; central nervous system effects: confusion, depression, respiratory failure; dyspnea (breathing difficulty), irregular rapid respiration, weak pulse; eye, skin b urns; dermatitis; lung, liver, kidney, pancreas damage NIOSH

Target Organs:

Eyes, skin, respiratory system, central nervous system, liver, kidneys, pancreas, cardiovascular system NIOSH

Incompatibility:

Strong oxidizers, acids NIOSH

Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH

Exposure Limits:

NIOSH REL : TWA 2.3 ppm (10 mg/m 3 ) OSHA PEL : TWA 5 ppm (22 mg/m 3 ) [skin] NIOSH

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	2.043	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.04	ACD/LogD (pH 7.4):	2.04
ACD/BCF (pH 5.5):	21.03	ACD/BCF (pH 7.4):	20.98
ACD/KOC (pH 5.5):	307.93	ACD/KOC (pH 7.4):	307.28
#H bond acceptors:	1	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	20.23 Å²
Index of Refraction:	1.546	Molar Refractivity:	32.959 cm³
Molar Volume:	104.139 cm³	Polarizability:	13.066 10^-24cm³
Surface Tension:	38.814998626709 dyne/cm	Density:	1.038 g/cm³
Flash Point:	86.111 °C	Enthalpy of Vaporization:	45.641 kJ/mol
Boiling Point:	202.279 °C at 760 mmHg	Vapour Pressure:	0.207000002264977 mmHg at 25°C

Click to predict properties on the Chemicalize site

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3-Methylphenol

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