2-chloro-4-methylphenol

• ChemBase ID: 7527
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: c1c(cc(c(c1)O)Cl)C
• Canonical SMILES: Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C7H7ClO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
• InChIKey: AQJFATAFTQCRGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylphenol
• IUPAC Traditional name: 2-chloro-4-methylphenol
• Synonyms: 2-Chloro-p-cresol; 2-Chloro-4-methylphenol; 2-Chloro-4-methylphenol; 2-氯对甲酚; 2-氯-4-甲基苯酚

Database IDs

• CAS Number: 6640-27-3
• EC Number: 229-656-8
• MDL Number: MFCD00070639
• PubChem SID: 160970834; 24856534
• PubChem CID: 14851

CALCULATED PROPERTIES

• Acid pKa: 8.323706
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7864995
• LogD (pH = 7.4): 2.7385716
• Log P: 2.7871466
• Molar Refractivity: 37.8849 cm^3
• Polarizability: 14.58364 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195-196 °C(lit.); 195-197°C
• Flash Point: 186.8 °F; 86 °C
• Density: 1.21; 1.211 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.553(lit.)
• Hydrophobicity(logP): 2.654

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2669
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2669 6.1/PG 2

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: ClC6H3(CH3)OH

DETAILS

Sigma Aldrich - 273198

Packaging
5, 25 g in glass bottle