(4-chlorophenyl)(thiophen-3-yl)methanone

• ChemBase ID: 258674
• Molecular Formular: C11H7ClOS
• Molecular Mass: 222.69068
• Monoisotopic Mass: 221.99061352
• SMILES: c1(C(=O)c2ccc(cc2)Cl)cscc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)c1cscc1
• InChI: InChI=1S/C11H7ClOS/c12-10-3-1-8(2-4-10)11(13)9-5-6-14-7-9/h1-7H
• InChIKey: IFRXOWGOSPXHTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)(thiophen-3-yl)methanone
• IUPAC Traditional name: (4-chlorophenyl)(thiophen-3-yl)methanone
• Synonyms: (4-chlorophenyl)(thiophen-3-yl)methanone

Database IDs

• CAS Number: 896618-56-7
• MDL Number: MFCD07699023
• PubChem SID: 164314584
• PubChem CID: 15812442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8170855
• LogD (pH = 7.4): 3.8170855
• Log P: 3.8170855
• Molar Refractivity: 58.5441 cm^3
• Polarizability: 22.513966 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.71

Product Information

• Purity: 95%