5-bromo-4-nitrothiophene-2-carboxylic acid

• ChemBase ID: 292657
• Molecular Formular: C5H2BrNO4S
• Molecular Mass: 252.04268
• Monoisotopic Mass: 250.88879055
• SMILES: OC(=O)c1cc(c(Br)s1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(sc1Br)C(=O)O
• InChI: InChI=1S/C5H2BrNO4S/c6-4-2(7(10)11)1-3(12-4)5(8)9/h1H,(H,8,9)
• InChIKey: NTICRYSYQVALQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 89283-24-9
• PubChem SID: 180678188
• PubChem CID: 1376757

CALCULATED PROPERTIES

• Acid pKa: 3.2456434
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18413435
• LogD (pH = 7.4): -1.018616
• Log P: 2.418443
• Molar Refractivity: 43.3073 cm^3
• Polarizability: 16.757645 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%