2-chloropropane-1,3-diol

• ChemBase ID: 164598
• Molecular Formular: C3H7ClO2
• Molecular Mass: 110.53948
• Monoisotopic Mass: 110.01345714
• SMILES: OCC(CO)Cl
• Canonical SMILES: OCC(CO)Cl
• InChI: InChI=1S/C3H7ClO2/c4-3(1-5)2-6/h3,5-6H,1-2H2
• InChIKey: DYPJJAAKPQKWTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropropane-1,3-diol
• IUPAC Traditional name: 1,3-propanediol, chloro-
• Synonyms: 2-Chloro-1,3-dihydroxypropane; Glycerol β-Chlorohydrin; 2CPD; 2-MCPD; 2-Chloro-1,3-propanediol

Database IDs

• CAS Number: 497-04-1
• PubChem SID: 162258733
• PubChem CID: 10337

CALCULATED PROPERTIES

• Acid pKa: 14.092952
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.48442218
• LogD (pH = 7.4): -0.48442227
• Log P: -0.48442218
• Molar Refractivity: 23.5671 cm^3
• Polarizability: 9.459976 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Colorless to Pale Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C379690

A metabolite of Dichloropropanols.

REFERENCES

• Velisek, J., et al.: J. Agric. Food Chem., 28, 1142 (1980)
• Johnson, J., et al.: Anal. Chem., 62, 2162 (1980)