2-(4-chlorophenyl)ethan-1-ol

• ChemBase ID: 82260
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: Clc1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H9ClO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
• InChIKey: HZFRKZWBVUJYDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: 4-(2-hydroxyethyl)-chlorbenzol
• Synonyms: 2-(4-Chlorophenyl)ethan-1-ol; 4-Chlorophenyl methyl carbinol; 4-Chlorophenethyl alcohol 99%; 2-(4-Chlorophenyl)ethanol; p-CHLOROPHENYLMETHYCARBINOL; 4-Chlorophenethyl alcohol; 4-氯苯乙醇

Database IDs

• CAS Number: 3391-10-4; 1875-88-3
• EC Number: 217-506-4
• MDL Number: MFCD00002899
• PubChem SID: 24851051; 162069379
• PubChem CID: 74647

CALCULATED PROPERTIES

• Acid pKa: 15.871395
• 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: 16.411913 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C/0.5 mmHg(lit.); 110°C/0.5mm
• Flash Point: >110°C; >113 °C; >235.4 °F
• Density: 1.157; 1.157 g/mL at 25 °C(lit.)
• Refractive Index: 1.5480; n20/D 1.548(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 99%
• Linear Formula: ClC6H4CH2CH2OH

DETAILS

MP Biomedicals - 05215805

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 183423

Packaging
10, 50 g in glass bottle