propan-2-yl 3-chloropropanoate

• ChemBase ID: 279041
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: C(=O)(CCCl)OC(C)C
• Canonical SMILES: ClCCC(=O)OC(C)C
• InChI: InChI=1S/C6H11ClO2/c1-5(2)9-6(8)3-4-7/h5H,3-4H2,1-2H3
• InChIKey: YPAMSUOJRFMSIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 3-chloropropanoate
• IUPAC Traditional name: isopropyl 3-chloropropanoate
• Synonyms: propan-2-yl 3-chloropropanoate

Database IDs

• MDL Number: MFCD00018977
• PubChem SID: 164334951
• PubChem CID: 69652

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4702879
• LogD (pH = 7.4): 1.4702879
• Log P: 1.4702879
• Molar Refractivity: 36.0328 cm^3
• Polarizability: 14.430749 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.612

Product Information

• Purity: 95%