3-(thiophen-3-yl)benzoic acid

• ChemBase ID: 91766
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: OC(=O)c1cccc(c1)c1cscc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1cscc1
• InChI: InChI=1S/C11H8O2S/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-7H,(H,12,13)
• InChIKey: JYLQNWVVMDHMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-3-yl)benzoic acid
• IUPAC Traditional name: 3-(thiophen-3-yl)benzoic acid
• Synonyms: 3-thien-3-ylbenzoic acid; 3-(Thien-3-yl)benzoic acid

Database IDs

• CAS Number: 20608-89-3
• MDL Number: MFCD04039153
• PubChem SID: 162078465
• PubChem CID: 4047610

CALCULATED PROPERTIES

• Acid pKa: 3.9943912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5436286
• LogD (pH = 7.4): -0.10378223
• Log P: 3.058496
• Molar Refractivity: 55.5562 cm^3
• Polarizability: 22.244625 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177-179°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%