4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 244639
• Molecular Formular: C11H7F2NO2S
• Molecular Mass: 255.2405864
• Monoisotopic Mass: 255.01655591
• SMILES: c1(c(nc(s1)c1ccccc1)C(F)F)C(=O)O
• Canonical SMILES: FC(c1nc(sc1C(=O)O)c1ccccc1)F
• InChI: InChI=1S/C11H7F2NO2S/c12-9(13)7-8(11(15)16)17-10(14-7)6-4-2-1-3-5-6/h1-5,9H,(H,15,16)
• InChIKey: QWBANUPLXZVFNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-(difluoromethyl)-2-phenyl-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD22741222
• PubChem SID: 164300549
• PubChem CID: 71757555

CALCULATED PROPERTIES

• Acid pKa: 3.1393409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65870273
• LogD (pH = 7.4): -0.4626606
• Log P: 2.9928753
• Molar Refractivity: 68.1386 cm^3
• Polarizability: 22.154846 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.624

Product Information

• Purity: 95%