(2E)-2-phenyl-3-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 12793
• Molecular Formular: C13H10O2S
• Molecular Mass: 230.2823
• Monoisotopic Mass: 230.04015056
• SMILES: C(=C\c1sccc1)(/C(=O)O)\c1ccccc1
• Canonical SMILES: OC(=O)/C(=C/c1cccs1)/c1ccccc1
• InChI: InChI=1S/C13H10O2S/c14-13(15)12(9-11-7-4-8-16-11)10-5-2-1-3-6-10/h1-9H,(H,14,15)/b12-9+
• InChIKey: YWTATITWHQRQBK-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-phenyl-3-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-2-phenyl-3-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: 2-Phenyl-3-(2-thienyl)acrylic acid

Database IDs

• CAS Number: 10569-35-4
• MDL Number: MFCD01207139
• PubChem SID: 160976100
• PubChem CID: 5386377

CALCULATED PROPERTIES

• Acid pKa: 3.9528267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1622338
• LogD (pH = 7.4): 0.5315562
• Log P: 3.7170553
• Molar Refractivity: 64.4019 cm^3
• Polarizability: 24.503126 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%