(4-chloro-2-methylphenyl)methanol

• ChemBase ID: 142269
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: Cc1cc(ccc1CO)Cl
• Canonical SMILES: OCc1ccc(cc1C)Cl
• InChI: InChI=1S/C8H9ClO/c1-6-4-8(9)3-2-7(6)5-10/h2-4,10H,5H2,1H3
• InChIKey: AHXBDGJNZJKLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-methylphenyl)methanol
• IUPAC Traditional name: (4-chloro-2-methylphenyl)methanol
• Synonyms: 4-Chloro-2-methylbenzyl alcohol; 4-氯-2-甲基苄醇; 4-氯-2-甲基苯甲醇

Database IDs

• CAS Number: 129716-11-6
• MDL Number: MFCD06201140
• PubChem SID: 162236499; 24883545
• PubChem CID: 2757669

CALCULATED PROPERTIES

• Acid pKa: 14.978907
• 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: 16.410448 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64 °C(lit.); 60-64°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 41
• Safety Statements: 26-37; 26-39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335; H318
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: ClC6H3(CH3)CH2OH

DETAILS

Sigma Aldrich - 647551

Packaging
1, 5 g in glass bottle