4-methyl-5-phenylthiophene-2-carboxylic acid

• ChemBase ID: 25750
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: s1c(c(cc1C(=O)O)C)c1ccccc1
• Canonical SMILES: Cc1cc(sc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C12H10O2S/c1-8-7-10(12(13)14)15-11(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,13,14)
• InChIKey: HBQAYKRLPQFBBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-phenylthiophene-2-carboxylic acid
• IUPAC Traditional name: 4-methyl-5-phenylthiophene-2-carboxylic acid
• Synonyms: 4-Methyl-5-phenylthiophene-2-carboxylic acid

Database IDs

• CAS Number: 40133-12-8
• MDL Number: MFCD01830424
• PubChem SID: 160989057
• PubChem CID: 821914

CALCULATED PROPERTIES

• Acid pKa: 3.3479877
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5638404
• LogD (pH = 7.4): 0.28557727
• Log P: 3.701063
• Molar Refractivity: 60.1656 cm^3
• Polarizability: 24.033173 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.946

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%