4-chloro-1-phenylpentan-1-one

• ChemBase ID: 70297
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: C(=O)(CCC(C)Cl)c1ccccc1
• Canonical SMILES: CC(CCC(=O)c1ccccc1)Cl
• InChI: InChI=1S/C11H13ClO/c1-9(12)7-8-11(13)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
• InChIKey: IDVRANFLJHDQIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-phenylpentan-1-one
• IUPAC Traditional name: 4-chloro-1-phenylpentan-1-one
• Synonyms: 4-Chlorovalerophenone

Database IDs

• CAS Number: 25017-08-7
• PubChem SID: 162036020
• PubChem CID: 14472970

CALCULATED PROPERTIES

• Acid pKa: 15.903192
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0104861
• LogD (pH = 7.4): 3.0104861
• Log P: 3.0104861
• Molar Refractivity: 55.0872 cm^3
• Polarizability: 21.400831 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%