2-(5-bromothiophen-2-yl)propanoic acid

• ChemBase ID: 284683
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: c1(sc(cc1)Br)C(C(=O)O)C
• Canonical SMILES: CC(c1ccc(s1)Br)C(=O)O
• InChI: InChI=1S/C7H7BrO2S/c1-4(7(9)10)5-2-3-6(8)11-5/h2-4H,1H3,(H,9,10)
• InChIKey: MFVPTFUXSSLCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromothiophen-2-yl)propanoic acid
• IUPAC Traditional name: 2-(5-bromothiophen-2-yl)propanoic acid
• Synonyms: 2-(5-bromothiophen-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD14530844
• PubChem SID: 180670214
• PubChem CID: 15112294

CALCULATED PROPERTIES

• Acid pKa: 3.3464699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8629417
• LogD (pH = 7.4): -0.4142252
• Log P: 3.0016103
• Molar Refractivity: 45.6127 cm^3
• Polarizability: 18.106102 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55 - 57°C
• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%