methyl 5-chloro-4-nitrothiophene-2-carboxylate

• ChemBase ID: 797924
• Molecular Formular: C6H4ClNO4S
• Molecular Mass: 221.61826
• Monoisotopic Mass: 220.95495629
• SMILES: s1c(cc(c1Cl)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)c1sc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H4ClNO4S/c1-12-6(9)4-2-3(8(10)11)5(7)13-4/h2H,1H3
• InChIKey: IJSXVHIIYIMVTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-4-nitrothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-chloro-4-nitrothiophene-2-carboxylate
• Synonyms: methyl 5-chloro-4-nitrothiophene-2-carboxylate

Database IDs

• CAS Number: 57800-76-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.599629
• LogD (pH = 7.4): 2.599629
• Log P: 2.599629
• Molar Refractivity: 45.2584 cm^3
• Polarizability: 17.637238 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%