(1S)-1-(2-chlorophenyl)ethane-1,2-diol

• ChemBase ID: 147019
• Molecular Formular: C8H9ClO2
• Molecular Mass: 172.60886
• Monoisotopic Mass: 172.02910721
• SMILES: c1ccc(c(c1)[C@@H](CO)O)Cl
• Canonical SMILES: OC[C@H](c1ccccc1Cl)O
• InChI: InChI=1S/C8H9ClO2/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,10-11H,5H2/t8-/m1/s1
• InChIKey: YGOPULMDEZVJGI-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(2-chlorophenyl)ethane-1,2-diol
• IUPAC Traditional name: (1S)-1-(2-chlorophenyl)ethane-1,2-diol
• Synonyms: (S)-(+)-1-(2-Chlorophenyl)-1,2-ethanediol; (S)-(+)-1-(2-Chlorophenyl)-1,2-ethanediol; (S)-(+)-1-(2-氯苯基)-1,2-乙二醇

Database IDs

• CAS Number: 133082-13-0
• MDL Number: MFCD01863241
• PubChem SID: 24872885; 162241211
• PubChem CID: 2733674

CALCULATED PROPERTIES

• Acid pKa: 13.452358
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1796057
• LogD (pH = 7.4): 1.1796054
• Log P: 1.1796058
• Molar Refractivity: 43.6412 cm^3
• Polarizability: 17.138565 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-75 °C(lit.)
• Boiling Point: 293 °C(lit.)
• Flash Point: 108 °C; 226.4 °F
• Optical Rotation: [α]20/D +70°, c = 0.2 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%; 98%
• Linear Formula: ClC6H4CH(OH)CH2OH

DETAILS

Sigma Aldrich - 494194

Packaging
1 g in glass bottle