methyl 3-(4-fluoro-2-nitrophenoxy)thiophene-2-carboxylate

• ChemBase ID: 100669
• Molecular Formular: C12H8FNO5S
• Molecular Mass: 297.2590232
• Monoisotopic Mass: 297.01072158
• SMILES: s1ccc(c1C(=O)OC)Oc1c(cc(cc1)F)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1sccc1Oc1ccc(cc1[N+](=O)[O-])F
• InChI: InChI=1S/C12H8FNO5S/c1-18-12(15)11-10(4-5-20-11)19-9-3-2-7(13)6-8(9)14(16)17/h2-6H,1H3
• InChIKey: DQBWKRWWGCCGRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-fluoro-2-nitrophenoxy)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-fluoro-2-nitrophenoxy)thiophene-2-carboxylate
• Synonyms: Methyl 3-(4-fluoro-2-nitrophenoxy)thiophene-2-carboxylate 97%

Database IDs

• MDL Number: MFCD00214991
• PubChem SID: 162087840
• PubChem CID: 2775392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4725776
• LogD (pH = 7.4): 3.4725776
• Log P: 3.4725776
• Molar Refractivity: 68.7551 cm^3
• Polarizability: 25.55302 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-82°C

Safety Information

• Storage Warning: Irritant