(2E)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoic acid

• ChemBase ID: 254419
• Molecular Formular: C13H9BrO2S
• Molecular Mass: 309.17836
• Monoisotopic Mass: 307.95066253
• SMILES: c1(sc(cc1)/C=C/C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)/C=C/c1ccc(s1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H9BrO2S/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
• InChIKey: FTJNPBDQEVRWEI-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(4-bromophenyl)thiophen-2-yl]prop-2-enoic acid
• Synonyms: 3-[5-(4-bromophenyl)thien-2-yl]acrylic acid

Database IDs

• MDL Number: MFCD09802171
• PubChem SID: 164310329
• PubChem CID: 17535110

CALCULATED PROPERTIES

• Acid pKa: 4.2849774
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2230346
• LogD (pH = 7.4): 1.4877721
• Log P: 4.461652
• Molar Refractivity: 72.4929 cm^3
• Polarizability: 28.529287 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.854

Product Information

• Purity: 95%