3-(5-bromothiophen-3-yl)prop-2-enoic acid

• ChemBase ID: 275672
• Molecular Formular: C7H5BrO2S
• Molecular Mass: 233.0824
• Monoisotopic Mass: 231.9193624
• SMILES: c1(scc(c1)/C=C/C(=O)O)Br
• Canonical SMILES: OC(=O)/C=C/c1csc(c1)Br
• InChI: InChI=1S/C7H5BrO2S/c8-6-3-5(4-11-6)1-2-7(9)10/h1-4H,(H,9,10)
• InChIKey: ABWWLOPATRVAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-bromothiophen-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(5-bromothiophen-3-yl)prop-2-enoic acid
• Synonyms: 3-(5-bromothiophen-3-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD07778411
• PubChem SID: 164331582
• PubChem CID: 12666426

CALCULATED PROPERTIES

• Acid pKa: 3.011719
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3993928
• LogD (pH = 7.4): -0.62190753
• Log P: 2.8512769
• Molar Refractivity: 46.9484 cm^3
• Polarizability: 17.912094 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.79

Product Information

• Purity: 95%