2-(thiophen-2-ylmethyl)benzoic acid

• ChemBase ID: 31009
• Molecular Formular: C12H10O2S
• Molecular Mass: 218.2716
• Monoisotopic Mass: 218.04015056
• SMILES: C(=O)(c1c(Cc2sccc2)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1Cc1cccs1
• InChI: InChI=1S/C12H10O2S/c13-12(14)11-6-2-1-4-9(11)8-10-5-3-7-15-10/h1-7H,8H2,(H,13,14)
• InChIKey: HPADQOOYORSPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-ylmethyl)benzoic acid
• IUPAC Traditional name: 2-(thiophen-2-ylmethyl)benzoic acid
• Synonyms: 2-Thiophen-2-ylmethyl-benzoic acid

Database IDs

• MDL Number: MFCD01830353
• PubChem SID: 160994316
• PubChem CID: 315643

CALCULATED PROPERTIES

• Acid pKa: 3.7981417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9315137
• LogD (pH = 7.4): 0.37226912
• Log P: 3.635504
• Molar Refractivity: 60.0953 cm^3
• Polarizability: 22.662247 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false