2-(thiophen-2-yl)benzoic acid

• ChemBase ID: 50274
• Molecular Formular: C11H8O2S
• Molecular Mass: 204.24502
• Monoisotopic Mass: 204.0245005
• SMILES: c1(c(C(=O)O)cccc1)c1sccc1
• Canonical SMILES: OC(=O)c1ccccc1c1cccs1
• InChI: InChI=1S/C11H8O2S/c12-11(13)9-5-2-1-4-8(9)10-6-3-7-14-10/h1-7H,(H,12,13)
• InChIKey: GDSOQCSYONDNAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)benzoic acid
• IUPAC Traditional name: 2-(thiophen-2-yl)benzoic acid
• Synonyms: 2-(2-Thienyl)benzoic acid; 2-Thien-2-ylbenzoic acid

Database IDs

• CAS Number: 6072-49-7
• MDL Number: MFCD04039152
• PubChem SID: 162055037
• PubChem CID: 5105623

CALCULATED PROPERTIES

• Acid pKa: 3.5033617
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0667596
• LogD (pH = 7.4): -0.31917664
• Log P: 3.055202
• Molar Refractivity: 55.3403 cm^3
• Polarizability: 22.257545 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91.5-95°C

Safety Information

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

Product Information

• Purity: 97%