3-chloro-1-(4-methylphenyl)propan-1-one

• ChemBase ID: 75207
• Molecular Formular: C10H11ClO
• Molecular Mass: 182.64674
• Monoisotopic Mass: 182.04984265
• SMILES: O=C(c1ccc(cc1)C)CCCl
• Canonical SMILES: ClCCC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H11ClO/c1-8-2-4-9(5-3-8)10(12)6-7-11/h2-5H,6-7H2,1H3
• InChIKey: DAOWEVLVOUMCEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(4-methylphenyl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(4-methylphenyl)propan-1-one
• Synonyms: 3-Chloro-1-(4-methylphenyl)propan-1-one; 4'-Methyl-3-chloropropiophenone

Database IDs

• MDL Number: MFCD00028195
• PubChem SID: 162040125
• PubChem CID: 235084

CALCULATED PROPERTIES

• Acid pKa: 15.544389
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8186712
• LogD (pH = 7.4): 2.8186712
• Log P: 2.8186712
• Molar Refractivity: 50.9546 cm^3
• Polarizability: 19.482435 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant