3-chloro-3-cyclopentylpropanoyl chloride

• ChemBase ID: 52888
• Molecular Formular: C8H12Cl2O
• Molecular Mass: 195.08628
• Monoisotopic Mass: 194.02652036
• SMILES: C(=O)(CC(C1CCCC1)Cl)Cl
• Canonical SMILES: ClC(C1CCCC1)CC(=O)Cl
• InChI: InChI=1S/C8H12Cl2O/c9-7(5-8(10)11)6-3-1-2-4-6/h6-7H,1-5H2
• InChIKey: YACGLVWJVFOXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-3-cyclopentylpropanoyl chloride
• IUPAC Traditional name: 3-chloro-3-cyclopentylpropanoyl chloride
• Synonyms: 3-Chloro-3-cyclopentylpropionyl chloride

Database IDs

• MDL Number: MFCD16877033
• PubChem SID: 162057651
• PubChem CID: 49757972

CALCULATED PROPERTIES

• Acid pKa: 18.709997
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8138223
• LogD (pH = 7.4): 2.8138223
• Log P: 2.8138223
• Molar Refractivity: 46.769 cm^3
• Polarizability: 18.556927 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%