2-(3-chlorophenyl)ethan-1-ol

• ChemBase ID: 69772
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: C(Cc1cc(ccc1)Cl)O
• Canonical SMILES: OCCc1cccc(c1)Cl
• InChI: InChI=1S/C8H9ClO/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6,10H,4-5H2
• InChIKey: NDWAVJKRSASRPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(3-chlorophenyl)ethanol
• Synonyms: m-CHLOROPHENYLMETHYLCARBINOL; 2-(3-Chlorophenyl)ethanol; 3-Chlorophenethyl alcohol; 2-(3-chlorophenyl)ethan-1-ol; 2-(3-chlorophenyl)ethanol; 3-Chlorophenethyl alcohol; 2-(3-氯苯基)乙醇; 3-氯苯乙醇

Database IDs

• CAS Number: 5182-44-5; 6939-95-3
• EC Number: 225-964-1
• MDL Number: MFCD00002892
• Beilstein Number: 2042059
• PubChem SID: 162035497; 24851597
• PubChem CID: 78856

CALCULATED PROPERTIES

• Acid pKa: 15.857136
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0986018
• LogD (pH = 7.4): 2.0986018
• Log P: 2.0986018
• Molar Refractivity: 42.4337 cm^3
• Polarizability: 16.414234 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-137 °C/13 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.181 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.549(lit.)
• Hydrophobicity(logP): 2.046

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: ClC6H4CH2CH2OH

DETAILS

MP Biomedicals - 05211862

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 193518

Packaging
1 g in glass bottle