1-(4-chlorophenyl)pentan-1-one

• ChemBase ID: 75200
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: Clc1ccc(cc1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C11H13ClO/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8H,2-4H2,1H3
• InChIKey: XMUGWCSIQUJOFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)pentan-1-one
• IUPAC Traditional name: 1-(4-chlorophenyl)pentan-1-one
• Synonyms: 4'-Chlorovalerophenone 97%; 4-Chlorophenyl-1-pentanone; 4'-Chlorovalerophenone; 1-(4-Chlorophenyl)pentan-1-one; 对氯苯戊酮

Database IDs

• CAS Number: 25017-08-7
• EC Number: 246-566-4
• MDL Number: MFCD00018716
• PubChem SID: 162040118
• PubChem CID: 90686

CALCULATED PROPERTIES

• Acid pKa: 17.145597
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7246113
• LogD (pH = 7.4): 3.7246113
• Log P: 3.7246113
• Molar Refractivity: 55.0945 cm^3
• Polarizability: 21.450365 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29-33°C; 29-33°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%