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

• ChemBase ID: 141246
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: C[C@@H](c1ccc(cc1)Cl)O
• Canonical SMILES: C[C@@H](c1ccc(cc1)Cl)O
• InChI: InChI=1S/C8H9ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m0/s1
• InChIKey: MVOSNPUNXINWAD-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-chlorophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(4-chlorophenyl)ethanol
• Synonyms: (S)-1-(4-Chlorophenyl)ethanol; (S)-4′-Chloro-1-phenylethanol; (S)-4-Chloro-α-methylbenzyl alcohol; (S)-4′-氯-1-苯基乙醇; (S)-1-(4-氯苯基)乙醇

Database IDs

• CAS Number: 99528-42-4
• MDL Number: MFCD06797296
• PubChem SID: 162235481
• PubChem CID: 6950175

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

• Flash Point: >110 °C; >230 °F
• Density: 1.175 g/mL at 25 °C
• Refractive Index: n20/D 1.544
• Optical Rotation: [α]20/D -48.0°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Linear Formula: ClC6H4CH(CH3)OH

DETAILS

Sigma Aldrich - 686271

Packaging
1 g in glass bottle