5-bromo-4-methoxythiophene-3-carboxylic acid

• ChemBase ID: 70797
• Molecular Formular: C6H5BrO3S
• Molecular Mass: 237.0711
• Monoisotopic Mass: 235.91427702
• SMILES: c1c(c(c(s1)Br)OC)C(=O)O
• Canonical SMILES: COc1c(Br)scc1C(=O)O
• InChI: InChI=1S/C6H5BrO3S/c1-10-4-3(6(8)9)2-11-5(4)7/h2H,1H3,(H,8,9)
• InChIKey: OMNYIQIDPSRNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methoxythiophene-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-4-methoxythiophene-3-carboxylic acid
• Synonyms: 5-Bromo-4-methoxythiophene-3-carboxylic acid

Database IDs

• CAS Number: 162848-23-9
• MDL Number: MFCD00068031
• PubChem SID: 162036507
• PubChem CID: 2778393

CALCULATED PROPERTIES

• Acid pKa: 4.195362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.86527205
• LogD (pH = 7.4): -0.848259
• Log P: 2.188348
• Molar Refractivity: 43.6659 cm^3
• Polarizability: 17.100393 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%