3-(thiophen-2-yl)benzoic acid

• ChemBase ID: 50273
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: c1(sccc1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1cccs1
• InChI: InChI=1S/C11H8O2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H,(H,12,13)
• InChIKey: SEIZFGIUKSSIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(thiophen-2-yl)benzoic acid
• IUPAC Traditional name: 3-(thiophen-2-yl)benzoic acid
• Synonyms: 3-(2-Thienyl)benzoic acid; 3-(Thiophen-2-yl)benzoic acid; 2-(3-Carboxyphenyl)thiophene; 3-(Thien-2-yl)benzoic acid; 3-Thiophen-2-yl-benzoic acid

Database IDs

• CAS Number: 29886-63-3
• MDL Number: MFCD03783346
• PubChem SID: 162055036
• PubChem CID: 736861

CALCULATED PROPERTIES

• Acid pKa: 3.9738042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5205544
• LogD (pH = 7.4): -0.11869986
• Log P: 3.055202
• Molar Refractivity: 55.3403 cm^3
• Polarizability: 22.250568 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%