methyl 4-chloropentanoate

• ChemBase ID: 247672
• Molecular Formular: C6H11ClO2
• Molecular Mass: 150.60334
• Monoisotopic Mass: 150.04475727
• SMILES: C(=O)(CCC(Cl)C)OC
• Canonical SMILES: COC(=O)CCC(Cl)C
• InChI: InChI=1S/C6H11ClO2/c1-5(7)3-4-6(8)9-2/h5H,3-4H2,1-2H3
• InChIKey: UHNCLQCIKXIBSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloropentanoate
• IUPAC Traditional name: methyl 4-chloropentanoate
• Synonyms: methyl 4-chloropentanoate

Database IDs

• MDL Number: MFCD20621637
• PubChem SID: 164303582
• PubChem CID: 20281320

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4021411
• LogD (pH = 7.4): 1.4021411
• Log P: 1.4021411
• Molar Refractivity: 36.0392 cm^3
• Polarizability: 14.431507 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%