ethyl 2-chloropentanoate

• ChemBase ID: 275081
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: C(=O)(C(Cl)CCC)OCC
• Canonical SMILES: CCCC(C(=O)OCC)Cl
• InChI: InChI=1S/C7H13ClO2/c1-3-5-6(8)7(9)10-4-2/h6H,3-5H2,1-2H3
• InChIKey: ZAOIIUSDMKVQJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloropentanoate
• IUPAC Traditional name: ethyl 2-chloropentanoate
• Synonyms: ethyl 2-chloropentanoate

Database IDs

• MDL Number: MFCD16694312
• PubChem SID: 164330991
• PubChem CID: 529993

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3525555
• LogD (pH = 7.4): 2.3525555
• Log P: 2.3525555
• Molar Refractivity: 40.5335 cm^3
• Polarizability: 16.259016 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.411

Product Information

• Purity: 95%