methyl 4-nitrothiophene-2-carboxylate

• ChemBase ID: 77402
• Molecular Formular: C6H5NO4S
• Molecular Mass: 187.1732
• Monoisotopic Mass: 186.99392865
• SMILES: s1cc([N+](=O)[O-])cc1C(=O)OC
• Canonical SMILES: [O-][N+](=O)c1cc(sc1)C(=O)OC
• InChI: InChI=1S/C6H5NO4S/c1-11-6(8)5-2-4(3-12-5)7(9)10/h2-3H,1H3
• InChIKey: ABWPLDHHOYVTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-nitrothiophene-2-carboxylate
• IUPAC Traditional name: methyl 4-nitrothiophene-2-carboxylate
• Synonyms: 2-(Methoxycarbonyl)-4-nitrothiophene; Methyl 4-nitrothiophene-2-carboxylate

Database IDs

• CAS Number: 24647-78-7
• MDL Number: MFCD09864849
• PubChem SID: 162042275
• PubChem CID: 5325934

CALCULATED PROPERTIES

• Acid pKa: 19.045124
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8295883
• LogD (pH = 7.4): 1.8295883
• Log P: 1.8295883
• Molar Refractivity: 42.2979 cm^3
• Polarizability: 15.559616 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant