propyl 2-chloropropanoate

• ChemBase ID: 279399
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: C(=O)(C(Cl)C)OCCC
• Canonical SMILES: CCCOC(=O)C(Cl)C
• InChI: InChI=1S/C6H11ClO2/c1-3-4-9-6(8)5(2)7/h5H,3-4H2,1-2H3
• InChIKey: XVDQGLUGZORASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 2-chloropropanoate
• IUPAC Traditional name: propyl 2-chloropropanoate
• Synonyms: propyl 2-chloropropanoate

Database IDs

• MDL Number: MFCD06252278
• PubChem SID: 164335309
• PubChem CID: 137086

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9079868
• LogD (pH = 7.4): 1.9079868
• Log P: 1.9079868
• Molar Refractivity: 35.9325 cm^3
• Polarizability: 14.434477 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.882

Product Information

• Purity: 95%