2-methylphenol; 3-methylphenol; 4-methylphenol

• ChemBase ID: 158483
• Molecular Formular: C21H24O3
• Molecular Mass: 324.41346
• Monoisotopic Mass: 324.17254463
• SMILES: Cc1ccc(cc1)O.Cc1cccc(c1)O.Cc1ccccc1O
• Canonical SMILES: Cc1ccccc1O.Cc1cccc(c1)O.Cc1ccc(cc1)O
• InChI: InChI=1S/3C7H8O/c1-6-2-4-7(8)5-3-6;1-6-3-2-4-7(8)5-6;1-6-4-2-3-5-7(6)8/h3*2-5,8H,1H3
• InChIKey: QTWJRLJHJPIABL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylphenol; 3-methylphenol; 4-methylphenol
• IUPAC Traditional name: M-cresol; P-cresol; o-cresol
• Synonyms: Methylphenol tricresol; Cresol mixture of isomers; 三混甲酚; 甲酚异构体混合物

Database IDs

• CAS Number: 1319-77-3
• MDL Number: MFCD00151099
• PubChem SID: 24845611; 162252619
• PubChem CID: 24693

CALCULATED PROPERTIES

• Acid pKa: 10.357335
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.183096
• LogD (pH = 7.4): 2.1826255
• Log P: 2.183102
• Molar Refractivity: 33.0801 cm^3
• Polarizability: 12.703926 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 176 °F; 80 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2076
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20-24/25-34-68
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H331-H341
• GHS Precautionary statements: P261-P280-P301 + P310-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: ~85% (sum of isomers, GC)
• Grade: CP; technical
• Impurities: ≤8% phenol (GC)
• Quality: crude