(2E)-3-(4-bromophenyl)-2-(thiophen-2-yl)prop-2-enoic acid

• ChemBase ID: 250753
• Molecular Formular: C13H9BrO2S
• Molecular Mass: 309.17836
• Monoisotopic Mass: 307.95066253
• SMILES: C(=C\c1ccc(Br)cc1)(/c1sccc1)\C(=O)O
• Canonical SMILES: Brc1ccc(cc1)/C=C(/c1cccs1)\C(=O)O
• InChI: InChI=1S/C13H9BrO2S/c14-10-5-3-9(4-6-10)8-11(13(15)16)12-2-1-7-17-12/h1-8H,(H,15,16)/b11-8-
• InChIKey: NSNGEGUYVNWOBX-FLIBITNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-bromophenyl)-2-(thiophen-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-bromophenyl)-2-(thiophen-2-yl)prop-2-enoic acid
• Synonyms: 3-(4-bromophenyl)-2-thien-2-ylacrylic acid

Database IDs

• CAS Number: 37094-46-5
• MDL Number: MFCD07685903
• PubChem SID: 164306663
• PubChem CID: 6537074

CALCULATED PROPERTIES

• Acid pKa: 2.535438
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6253747
• LogD (pH = 7.4): 0.97596085
• Log P: 4.485808
• Molar Refractivity: 72.0247 cm^3
• Polarizability: 27.32506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 200°C
• Hydrophobicity(logP): 4.1

Product Information

• Purity: 95%