5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid

• ChemBase ID: 268301
• Molecular Formular: C12H9ClO2S
• Molecular Mass: 252.71666
• Monoisotopic Mass: 252.00117821
• SMILES: s1c(c(cc1C(=O)O)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1sc(cc1C)C(=O)O
• InChI: InChI=1S/C12H9ClO2S/c1-7-5-10(12(14)15)16-11(7)8-3-2-4-9(13)6-8/h2-6H,1H3,(H,14,15)
• InChIKey: JQDXTMXFHHOYRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid
• Synonyms: 5-(3-chlorophenyl)-4-methylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11189723
• PubChem SID: 164324211
• PubChem CID: 28941890

CALCULATED PROPERTIES

• Acid pKa: 3.347151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1670878
• LogD (pH = 7.4): 0.889429
• Log P: 4.3051076
• Molar Refractivity: 64.9704 cm^3
• Polarizability: 25.903313 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 4.667

Product Information

• Purity: 95%