2-(3-bromothiophen-2-yl)acetic acid

• ChemBase ID: 242175
• Molecular Formular: C6H5BrO2S
• Molecular Mass: 221.0717
• Monoisotopic Mass: 219.9193624
• SMILES: c1(CC(=O)O)c(ccs1)Br
• Canonical SMILES: OC(=O)Cc1sccc1Br
• InChI: InChI=1S/C6H5BrO2S/c7-4-1-2-10-5(4)3-6(8)9/h1-2H,3H2,(H,8,9)
• InChIKey: WTCIRZGAUYRFGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16094029
• PubChem SID: 164298085
• PubChem CID: 21260735

CALCULATED PROPERTIES

• Acid pKa: 3.3023357
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11198987
• LogD (pH = 7.4): -1.132977
• Log P: 2.292628
• Molar Refractivity: 41.8783 cm^3
• Polarizability: 16.292274 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.965

Product Information

• Purity: 95%