ethyl 5-bromo-4-nitrothiophene-2-carboxylate

• ChemBase ID: 37556
• Molecular Formular: C7H6BrNO4S
• Molecular Mass: 280.09584
• Monoisotopic Mass: 278.92009068
• SMILES: c1(cc(c(s1)Br)[N+](=O)[O-])C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(c(c1)[N+](=O)[O-])Br
• InChI: InChI=1S/C7H6BrNO4S/c1-2-13-7(10)5-3-4(9(11)12)6(8)14-5/h3H,2H2,1H3
• InChIKey: QVUTZAIXJIKBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-4-nitrothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-4-nitrothiophene-2-carboxylate
• Synonyms: Ethyl 5-bromo-4-nitrothiophene-2-carboxylate

Database IDs

• CAS Number: 2160-52-3
• MDL Number: MFCD12028210
• PubChem SID: 161000863
• PubChem CID: 18957942

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.121145
• LogD (pH = 7.4): 3.121145
• Log P: 3.121145
• Molar Refractivity: 52.825 cm^3
• Polarizability: 20.496168 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%