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

• ChemBase ID: 92006
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: Clc1cccc(c1)C(C)O
• Canonical SMILES: Clc1cccc(c1)C(O)C
• InChI: InChI=1S/C8H9ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3
• InChIKey: QYUQVBHGBPRDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(3-chlorophenyl)ethanol
• Synonyms: 1-(3-Chlorophenyl)ethanol; 1-(3'-Chlorophenyl)-1-hydroxyethane; 3-Chloro-alpha-methylbenzyl alcohol; 3-Chlorophenyl methyl carbinol; 1-(3-Chlorophenyl)ethanol; 1-(3-chlorophenyl)ethan-1-ol; 1-(3-氯苯基)乙醇

Database IDs

• CAS Number: 6939-95-3
• EC Number: 230-079-9
• MDL Number: MFCD00021864
• Beilstein Number: 2042021
• PubChem SID: 162078704
• PubChem CID: 97779

CALCULATED PROPERTIES

• Acid pKa: 14.711645
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2265158
• LogD (pH = 7.4): 2.2265158
• Log P: 2.2265158
• Molar Refractivity: 42.0975 cm^3
• Polarizability: 16.486609 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-85°C/1.5mm
• Flash Point: >110°C(230°F)
• Density: 1.173
• Refractive Index: 1.5445
• Hydrophobicity(logP): 2.126

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%; 97%