2-[2-(thiophen-2-yl)ethyl]benzoic acid

• ChemBase ID: 291372
• Molecular Formular: C13H12O2S
• Molecular Mass: 232.29818
• Monoisotopic Mass: 232.05580062
• SMILES: O=C(O)c1ccccc1CCc1cccs1
• Canonical SMILES: OC(=O)c1ccccc1CCc1cccs1
• InChI: InChI=1S/C13H12O2S/c14-13(15)12-6-2-1-4-10(12)7-8-11-5-3-9-16-11/h1-6,9H,7-8H2,(H,14,15)
• InChIKey: BYSDXOIAAYZTBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(thiophen-2-yl)ethyl]benzoic acid
• IUPAC Traditional name: 2-[2-(thiophen-2-yl)ethyl]benzoic acid
• Synonyms: 2-(2-(Thiophen-2-yl)ethyl)benzoic acid

Database IDs

• CAS Number: 1622-54-4
• MDL Number: MFCD00101206
• PubChem SID: 180676903
• PubChem CID: 74186

CALCULATED PROPERTIES

• Acid pKa: 3.9019334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.476241
• LogD (pH = 7.4): 0.8674815
• Log P: 4.080073
• Molar Refractivity: 64.6963 cm^3
• Polarizability: 24.42437 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%