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

• ChemBase ID: 146205
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: CC(c1ccc(cc1)Cl)O
• Canonical SMILES: CC(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C8H9ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3
• InChIKey: MVOSNPUNXINWAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(4-chlorophenyl)ethanol
• Synonyms: 4-Chloro-alpha-methylbenzyl alcohol; 4-Chlorophenyl methyl carbinol; 1-(4-Chlorophenyl)ethanol; 1-(4-Chlorophenyl)ethanol; 1-(4-氯苯基)乙醇

Database IDs

• CAS Number: 3391-10-4
• EC Number: 222-223-4
• MDL Number: MFCD00041038
• Beilstein Number: 2042027
• PubChem SID: 162240404; 24848562
• PubChem CID: 18825

CALCULATED PROPERTIES

• Acid pKa: 14.761059
• 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: 16.485807 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119 °C/10 mmHg(lit.); 80-82°C/1mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.170; 1.171 g/mL at 25 °C(lit.)
• Refractive Index: 1.5430; n20/D 1.541(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22
• Safety Statements: 26-37/39; 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P264-P270-P301+P310-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: ClC6H4CH(CH3)OH

DETAILS

Sigma Aldrich - 147559

Packaging
25 g in glass bottle