3-(4-bromothiophen-2-yl)propanoic acid

• ChemBase ID: 271845
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: c1c(scc1Br)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cc(cs1)Br
• InChI: InChI=1S/C7H7BrO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h3-4H,1-2H2,(H,9,10)
• InChIKey: GFJOYHSZJIBUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromothiophen-2-yl)propanoic acid
• IUPAC Traditional name: 3-(4-bromothiophen-2-yl)propanoic acid
• Synonyms: 3-(4-bromothiophen-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD11179614
• PubChem SID: 164327755
• PubChem CID: 43140381

CALCULATED PROPERTIES

• Acid pKa: 3.6449018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88517356
• LogD (pH = 7.4): -0.5896416
• Log P: 2.7371967
• Molar Refractivity: 46.6333 cm^3
• Polarizability: 18.07565 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.454

Product Information

• Purity: 95%