3-cyclohexylpropanoyl chloride

• ChemBase ID: 268167
• Molecular Formular: C9H15ClO
• Molecular Mass: 174.6678
• Monoisotopic Mass: 174.08114278
• SMILES: C(=O)(Cl)CCC1CCCCC1
• Canonical SMILES: ClC(=O)CCC1CCCCC1
• InChI: InChI=1S/C9H15ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2
• InChIKey: JUADTOTVJUYCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexylpropanoyl chloride
• IUPAC Traditional name: 3-cyclohexylpropanoyl chloride
• Synonyms: 3-cyclohexylpropanoyl chloride

Database IDs

• MDL Number: MFCD00066249
• PubChem SID: 164324077
• PubChem CID: 2734098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0566564
• LogD (pH = 7.4): 3.0566564
• Log P: 3.0566564
• Molar Refractivity: 46.8805 cm^3
• Polarizability: 18.512732 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%