(1S)-2-chloro-1-phenylethan-1-ol

• ChemBase ID: 136937
• Molecular Formular: C8H9ClO
• Molecular Mass: 156.60946
• Monoisotopic Mass: 156.03419259
• SMILES: c1ccc(cc1)[C@@H](CCl)O
• Canonical SMILES: ClC[C@H](c1ccccc1)O
• InChI: InChI=1S/C8H9ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m1/s1
• InChIKey: XWCQSILTDPAWDP-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-chloro-1-phenylethan-1-ol
• IUPAC Traditional name: (1S)-2-chloro-1-phenylethanol
• Synonyms: (S)-(+)-α-(Chloromethyl)benzenemethanol; (S)-(+)-2-Chloro-1-phenylethanol; (S)-(+)-α-(氯甲基)苯甲醇; (S)-(+)-2-氯-1-苯乙醇

Database IDs

• CAS Number: 70111-05-6
• MDL Number: MFCD00077692
• Beilstein Number: 3648988
• PubChem SID: 24855681; 162231204
• PubChem CID: 643323

CALCULATED PROPERTIES

• Acid pKa: 13.633175
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.930153
• LogD (pH = 7.4): 1.9301527
• Log P: 1.930153
• Molar Refractivity: 41.8874 cm^3
• Polarizability: 16.441723 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F; 235.4 °F
• Density: 1.185 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.550(lit.); n20/D 1.552
• Optical Rotation: [α]20/D +43°, c = 2.8 in cyclohexane; [α]20/D +48±2°, c = 2.8% in cyclohexane

Safety Information

• German water hazard class: 3
• Safety Statements: 23-24/25
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (sum of enantiomers, GC); 97%
• Optical Purity: enantiomeric ratio: ≥98.5:1.5 (GC)
• Linear Formula: C6H5CH(CH2Cl)OH

DETAILS

Sigma Aldrich - 25905

Packaging
1 mL in glass bottle