3-methylphenol

• ChemBase ID: 1549
• Molecular Formular: C7H8O
• Molecular Mass: 108.13782
• Monoisotopic Mass: 108.05751488
• SMILES: Cc1cccc(O)c1
• Canonical SMILES: Cc1cccc(c1)O
• InChI: InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3
• InChIKey: RLSSMJSEOOYNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylphenol
• IUPAC Traditional name: M-cresol
• Synonyms: m-CRESOL, REAGENT GRADE; 3-Methylphenol; 3-Methylphenol; 3-Hydroxytoluene; m-Cresol; 3-Methylphenol; m-Cresol; M-Cresol; 间甲基苯酚; 间甲酚; 3-甲酚; 3-甲酚; 间甲酚

Database IDs

• CAS Number: 108-39-4
• EC Number: 203-577-9; 203-39-4
• MDL Number: MFCD00002302
• Beilstein Number: 506719
• Merck Index: 142579
• PubChem SID: 24901764; 24893076; 24867826; 24884169; 46508491; 160965006
• PubChem CID: 342
• CHEMBL: 298312
• Chemspider ID: 21105871
• DrugBank ID: DB01776
• FEMA ID: 3530
• Unique Ingredient Identifier: GGO4Y809LO
• Wikipedia Title: M-Cresol
• Council of Europe Number: 617
• Flavis Number: 4.026

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.134322
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1830919
• LogD (pH = 7.4): 2.1823065
• Log P: 2.183102
• Molar Refractivity: 33.0801 cm^3
• Polarizability: 12.704619 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -0.63
• Solubility (Water): 2.51e+01 g/l

PROPERTIES

Physical Property

• Solubility: 2.35 g/100 ml at 20 °C; 5.8 g/100 ml at 100 °C in water; 22.7 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; fully miscible in diethyl ether; fully miscible in ethanol; Soluble in water, alcohol, ether, chloroform
• Apperance: colorless liquid to yellowish liquid
• Melting Point: 11°C; 11.5 °C; 11.5°C; 11-12°C; 8-10 °C(lit.)
• Boiling Point: 202.2 °C at 1013 hPa; 202.2°C; 202.8°C; 202-204°C; 203 °C(lit.)
• Flash Point: 186.8 °F; 86 °C (closed cup); 86 °C; 86°C(186°F)
• Auto Ignition Point: 1036 °F; 558 °C (1038 °F)
• Density: 1.0336 g/cm^3 at 20 °C; 1.0336 g/ml; 1.034; 1.034 g/cm3, liquid at 20 °C; 1.034 g/mL at 25 °C(lit.)
• Refractive Index: 1.5398; 1.5400; n20/D 1.541; n20/D 1.541(lit.); n20/D 1.542
• Vapor Pressure: .13 hPa at 20 °C; <1 mmHg ( 20 °C)
• Vapor Density: 3.72 (air = 1); 3.72 (vs air)
• Hydrophobicity(logP): 1.96 [HANSCH,C ET AL. (1995)]
• Viscosity: 184.23 cP at 20 °C
• Organoleptic: medicinal; woody; ethereal

Safety Information

• Storage Condition: Room Temperature (15-30°C), Desiccate
• RTECS: GO6125000
• European Hazard Symbols: Toxic (T)
• UN Number: 2076; UN2076
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 2; II
• Australian Hazchem: 2X
• Risk Statements: 24/25-34; R:24/25-34; R20 R24 R25 R34
• Safety Statements: 36/37/39-45; S:45-36/37/39; S36 S37 S39 S45
• EU Classification: TC1
• EU Hazard Identification Number: 6.1B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• Main Hazard: May cause serious burns. Very destructive of mucous membranes. Harmful if inhaled. Toxic in contact with the skin or if swallowed.
• NFPA704:
  

  2

  3

  0
• Explode Limits: 1.06-1.35 %, 150 °F
• GHS Hazard statements: H301-H311-H314; H301-H311-H314-H318-H227
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338-P310; P280-P303+P361+P353-P305+P351+P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2076 6.1/PG 2

Product Information

• Purity: ≥97.0%; ≥98%; ≥98.0% (GC); ≥99.7% (GC); 97%; 99%
• Grade: analytical standard; Halal; Kosher; NI; purum; REAGENT; reagent grade; SAJ first grade
• Packaging: ampule of 1000 mg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3C6H4OH

DETAILS

MP Biomedicals - 02150719

Purity: 97%
1 ml = approx. 1.03 g
Pale yellow liquid
Note: Many dealers offer commercial m-cresol with purity only 95% at higher prices than our 97% material.

MP Biomedicals - 05211113

MP Biomedicals Rare Chemical collection

DrugBank - DB01776

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - W353000

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in comp drum

Sigma Aldrich - C85727

Packaging
1, 2 kg in glass bottle
5, 100, 250 g in glass bottle

Sigma Aldrich - C85735

Packaging
25, 500 g in glass bottle