5-chlorohexanoyl chloride

• ChemBase ID: 246255
• Molecular Formular: C6H10Cl2O
• Molecular Mass: 169.049
• Monoisotopic Mass: 168.0108703
• SMILES: C(=O)(Cl)CCCC(Cl)C
• Canonical SMILES: CC(CCCC(=O)Cl)Cl
• InChI: InChI=1S/C6H10Cl2O/c1-5(7)3-2-4-6(8)9/h5H,2-4H2,1H3
• InChIKey: XOMSOSIRNGNUSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorohexanoyl chloride
• IUPAC Traditional name: 5-chlorohexanoyl chloride
• Synonyms: 5-chlorohexanoyl chloride

Database IDs

• MDL Number: MFCD20623759
• PubChem SID: 164302165
• PubChem CID: 71757929

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2341454
• LogD (pH = 7.4): 2.2341454
• Log P: 2.2341454
• Molar Refractivity: 39.7296 cm^3
• Polarizability: 15.61902 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%