5-bromo-4-methoxythiophene-2-carboxylic acid

• ChemBase ID: 243866
• Molecular Formular: C6H5BrO3S
• Molecular Mass: 237.0711
• Monoisotopic Mass: 235.91427702
• SMILES: c1(sc(c(c1)OC)Br)C(=O)O
• Canonical SMILES: COc1cc(sc1Br)C(=O)O
• InChI: InChI=1S/C6H5BrO3S/c1-10-3-2-4(6(8)9)11-5(3)7/h2H,1H3,(H,8,9)
• InChIKey: SSZYFNWEXXZETP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxythiophene-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-4-methoxythiophene-2-carboxylic acid
• Synonyms: 5-bromo-4-methoxythiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD22628394
• PubChem SID: 164299776
• PubChem CID: 71757363

CALCULATED PROPERTIES

• Acid pKa: 3.286898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12550591
• LogD (pH = 7.4): -1.1080555
• Log P: 2.3207874
• Molar Refractivity: 43.45 cm^3
• Polarizability: 17.105543 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.382

Product Information

• Purity: 95%