dichloro(2H5)propan-1-ol

• ChemBase ID: 167141
• Molecular Formular: C3H6Cl2O
• Molecular Mass: 128.98514
• Monoisotopic Mass: 127.97957017
• SMILES: ClCC(CO)Cl
• Canonical SMILES: OCC(CCl)Cl
• InChI: InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2
• InChIKey: ZXCYIJGIGSDJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloro(^2H₅)propan-1-ol
• IUPAC Traditional name: dichloro(^2H₅)propan-1-ol
• Synonyms: (RS)-2,3-Dichloro-1-propanol-d5; α,β-Dichlorohydrin-d5; β,γ-Dichlorohydrin-d5; β-Dichlorohydrin-d5; 2,3-Dichloro-1-propanol-d5; 2,3-Dichloropropyl-d5 Alcohol; Glycerol α,β-Dichlorohydrin-d5; Glycerol 1,2-Dichlorohydrin-d5; 2,3-Dichloro-1-propanol-d5

Database IDs

• CAS Number: 1189730-34-4
• PubChem SID: 162261274
• PubChem CID: 46781254

CALCULATED PROPERTIES

• Acid pKa: 14.43011
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8701697
• LogD (pH = 7.4): 0.87016964
• Log P: 0.8701697
• Molar Refractivity: 26.6181 cm^3
• Polarizability: 10.679586 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D435777

A labelled isomer of dichloropropanol; shows metabolite toxicity.

REFERENCES

• Omura, M., et al.: Bull. Environ. Contam. Toxicol., 55, 1 (1995)