(2S,3S)-1,4-dichlorobutane-2,3-diol

• ChemBase ID: 167050
• Molecular Formular: C4H8Cl2O2
• Molecular Mass: 159.01112
• Monoisotopic Mass: 157.99013486
• SMILES: ClC[C@H]([C@@H](CCl)O)O
• Canonical SMILES: ClC[C@H]([C@@H](CCl)O)O
• InChI: InChI=1S/C4H8Cl2O2/c5-1-3(7)4(8)2-6/h3-4,7-8H,1-2H2/t3-,4-/m1/s1
• InChIKey: SAUBRJOIKMVSRU-QWWZWVQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-1,4-dichlorobutane-2,3-diol
• IUPAC Traditional name: (2S,3S)-1,4-dichlorobutane-2,3-diol
• Synonyms: (2S,3S)-1,4-Dichloro-2,3-butanediol; 1,4-Dichlorobutane-2S-3S-diol

Database IDs

• CAS Number: 139165-54-1
• PubChem SID: 162261183
• PubChem CID: 7015309

CALCULATED PROPERTIES

• Acid pKa: 13.049437
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.23983474
• LogD (pH = 7.4): 0.23983377
• Log P: 0.23983474
• Molar Refractivity: 32.5806 cm^3
• Polarizability: 13.200243 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid