(3-chlorophenyl)methanol

• ChemBase ID: 7984
• Molecular Formular: C7H7ClO
• Molecular Mass: 142.58288
• Monoisotopic Mass: 142.01854252
• SMILES: c1cc(cc(c1)CO)Cl
• Canonical SMILES: OCc1cccc(c1)Cl
• InChI: InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
• InChIKey: ZSRDNPVYGSFUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chlorophenyl)methanol
• IUPAC Traditional name: M-chlorobenzyl alcohol
• Synonyms: 3-Chlorobenzyl alcohol; (3-Chlorophenyl)methanol; 3-Chlorobenzyl alcohol 99%; 3-Chlorobenzyl alcohol; (3-chlorophenyl)methanol; 3-氯苯甲醇; 3-氯苄醇

Database IDs

• CAS Number: 873-63-2
• EC Number: 212-847-5
• MDL Number: MFCD00004632
• Beilstein Number: 2041501
• PubChem SID: 24892519; 160971291
• PubChem CID: 70117

CALCULATED PROPERTIES

• Acid pKa: 14.900328
• 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: 14.649082 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 236-237°C; 236-238°C; 237 °C(lit.); 237°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.211; 1.211 g/mL at 25 °C(lit.); 1.216
• Refractive Index: 1.555; 1.5550; n20/D 1.555(lit.)
• Hydrophobicity(logP): 1.817

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: ClC6H4CH2OH

DETAILS

Sigma Aldrich - C27107

Packaging
5 g in glass bottle