methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

• ChemBase ID: 100600
• Molecular Formular: C13H8F3NO5S
• Molecular Mass: 347.2665296
• Monoisotopic Mass: 347.00752802
• SMILES: s1ccc(c1C(=O)OC)Oc1c(cc(cc1)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1sccc1Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C13H8F3NO5S/c1-21-12(18)11-10(4-5-23-11)22-9-3-2-7(13(14,15)16)6-8(9)17(19)20/h2-6H,1H3
• InChIKey: SANSDZOSLVQHLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate
• Synonyms: Methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate 97%; methyl 3-[2-nitro-4-(trifluoromethyl)phenoxy]thiophene-2-carboxylate

Database IDs

• CAS Number: 91041-20-2
• MDL Number: MFCD00112557
• PubChem SID: 162086675
• PubChem CID: 2775455

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.207724
• LogD (pH = 7.4): 4.207724
• Log P: 4.207724
• Molar Refractivity: 74.5124 cm^3
• Polarizability: 27.155561 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-112°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%