1,3-dichloropropan-2-yl chloroformate

• ChemBase ID: 268787
• Molecular Formular: C4H5Cl3O2
• Molecular Mass: 191.4403
• Monoisotopic Mass: 189.93551244
• SMILES: C(=O)(OC(CCl)CCl)Cl
• Canonical SMILES: ClCC(OC(=O)Cl)CCl
• InChI: InChI=1S/C4H5Cl3O2/c5-1-3(2-6)9-4(7)8/h3H,1-2H2
• InChIKey: WPRAJCBWNFZEAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloropropan-2-yl chloroformate
• IUPAC Traditional name: 1,3-dichloropropan-2-yl chloroformate
• Synonyms: 1,3-dichloropropan-2-yl chloroformate

Database IDs

• MDL Number: MFCD16622204
• PubChem SID: 164324697
• PubChem CID: 13305542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3180218
• LogD (pH = 7.4): 2.3180218
• Log P: 2.3180218
• Molar Refractivity: 36.4826 cm^3
• Polarizability: 14.737817 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.524

Product Information

• Purity: 95%