(2-chlorophenyl)methanol

• ChemBase ID: 7983
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: c1ccc(c(c1)CO)Cl
• Canonical SMILES: OCc1ccccc1Cl
• InChI: InChI=1S/C7H7ClO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2
• InChIKey: MBYQPPXEXWRMQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)methanol
• IUPAC Traditional name: benzenemethanol, 2-chloro-
• Synonyms: 2-Chlorobenzyl alcohol; 2-Chlorobenzyl alcohol 98%; 2-Chlorobenzyl alcohol; 邻氯苄醇; 2-氯苄醇

Database IDs

• CAS Number: 17849-38-6
• EC Number: 241-801-7
• MDL Number: MFCD00004604
• Beilstein Number: 2042182
• PubChem SID: 24848726; 160971290
• PubChem CID: 28810

CALCULATED PROPERTIES

• Acid pKa: 14.740109
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8099407
• LogD (pH = 7.4): 1.8099407
• Log P: 1.8099407
• Molar Refractivity: 37.6787 cm^3
• Polarizability: 14.654252 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.); 69-71°C; 69-71°C
• Boiling Point: 227 °C(lit.); 227°C; 227°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%; 98+%; 99%
• Linear Formula: ClC6H4CH2OH

DETAILS

Sigma Aldrich - 145467

Packaging
10 g in glass bottle