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

• ChemBase ID: 39663
• Molecular Formular: C12H8FNO5S
• Molecular Mass: 297.2590232
• Monoisotopic Mass: 297.01072158
• SMILES: c1(c(Oc2c(cc(cc2)[N+](=O)[O-])F)ccs1)C(=O)OC
• Canonical SMILES: COC(=O)c1sccc1Oc1ccc(cc1F)[N+](=O)[O-]
• InChI: InChI=1S/C12H8FNO5S/c1-18-12(15)11-10(4-5-20-11)19-9-3-2-7(14(16)17)6-8(9)13/h2-6H,1H3
• InChIKey: XMCDPEXMZJSAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-fluoro-4-nitrophenoxy)thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-(2-fluoro-4-nitrophenoxy)thiophene-2-carboxylate
• Synonyms: Methyl 3-(2-fluoro-4-nitrophenoxy)-2-thiophenecarboxylate; 3-(2-Fluoro-4-nitrophenoxy)-2-(methoxycarbonyl)thiophene; 3-Fluoro-4-{[2-(methoxycarbonyl)thien-3-yl]oxy}nitrobenzene; Methyl 3-(2-fluoro-4-nitrophenoxy)thiophene-2-carboxylate 97%

Database IDs

• MDL Number: MFCD00202715
• PubChem SID: 161002970
• PubChem CID: 2775387

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: 25.550077 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%