(4-chloro-2-fluorophenyl)(3-methylthiophen-2-yl)methanone

• ChemBase ID: 271071
• Molecular Formular: C12H8ClFOS
• Molecular Mass: 254.7077232
• Monoisotopic Mass: 253.99684178
• SMILES: c1(C(=O)c2c(cc(cc2)Cl)F)c(ccs1)C
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)c1sccc1C
• InChI: InChI=1S/C12H8ClFOS/c1-7-4-5-16-12(7)11(15)9-3-2-8(13)6-10(9)14/h2-6H,1H3
• InChIKey: PFIPPKFLQREUSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-fluorophenyl)(3-methylthiophen-2-yl)methanone
• IUPAC Traditional name: (4-chloro-2-fluorophenyl)(3-methylthiophen-2-yl)methanone
• Synonyms: (4-chloro-2-fluorophenyl)(3-methylthiophen-2-yl)methanone

Database IDs

• MDL Number: MFCD16057654
• PubChem SID: 164326981
• PubChem CID: 50987693

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.605648
• LogD (pH = 7.4): 4.605648
• Log P: 4.605648
• Molar Refractivity: 63.5858 cm^3
• Polarizability: 23.999405 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.916

Product Information

• Purity: 95%