4-chloropentanoyl chloride

• ChemBase ID: 245947
• Molecular Formular: C5H8Cl2O
• Molecular Mass: 155.02242
• Monoisotopic Mass: 153.99522024
• SMILES: C(=O)(Cl)CCC(Cl)C
• Canonical SMILES: CC(CCC(=O)Cl)Cl
• InChI: InChI=1S/C5H8Cl2O/c1-4(6)2-3-5(7)8/h4H,2-3H2,1H3
• InChIKey: HCBIDLRKPXILPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropentanoyl chloride
• IUPAC Traditional name: 4-chloropentanoyl chloride
• Synonyms: 4-chloropentanoyl chloride

Database IDs

• MDL Number: MFCD08445304
• PubChem SID: 164301857
• PubChem CID: 12603962

CALCULATED PROPERTIES

• Acid pKa: 19.121473
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7895766
• LogD (pH = 7.4): 1.7895766
• Log P: 1.7895766
• Molar Refractivity: 35.1286 cm^3
• Polarizability: 13.802833 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.581

Product Information

• Purity: 95%