4-(thiophen-3-yl)benzoic acid

• ChemBase ID: 91767
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: s1cc(c2ccc(cc2)C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cscc1
• InChI: InChI=1S/C11H8O2S/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-7H,(H,12,13)
• InChIKey: FISAUHGRILVMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-3-yl)benzoic acid
• IUPAC Traditional name: 4-(thiophen-3-yl)benzoic acid
• Synonyms: 4-(3-Thienyl)benzoic acid

Database IDs

• CAS Number: 29886-64-4
• MDL Number: MFCD03783559
• PubChem SID: 162078466
• PubChem CID: 736862

CALCULATED PROPERTIES

• Acid pKa: 4.044597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5917814
• LogD (pH = 7.4): -0.074438
• Log P: 3.058496
• Molar Refractivity: 55.5562 cm^3
• Polarizability: 22.245955 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.104

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%