(3-chloro-4-methylphenyl)methanol

• ChemBase ID: 303736
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: Cc1ccc(cc1Cl)CO
• Canonical SMILES: OCc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C8H9ClO/c1-6-2-3-7(5-10)4-8(6)9/h2-4,10H,5H2,1H3
• InChIKey: NLRJZTGNCBMNKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-methylphenyl)methanol
• IUPAC Traditional name: (3-chloro-4-methylphenyl)methanol
• Synonyms: 3-Chloro-4-methylbenzyl alcohol, tech., mixture of isomers; 3-氯-4-甲基苯甲醇, tech., 异构体混合物

Database IDs

• CAS Number: 39652-32-9
• EC Number: 254-566-0
• MDL Number: MFCD00016863

CALCULATED PROPERTIES

• Acid pKa: 14.948412
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.323362
• LogD (pH = 7.4): 2.323362
• Log P: 2.323362
• Molar Refractivity: 42.7199 cm^3
• Polarizability: 16.4105 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A