2-methoxy-1-nitro-4-(trifluoromethyl)benzene

• ChemBase ID: 97469
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: FC(c1cc(c(cc1)[N+](=O)[O-])OC)(F)F
• Canonical SMILES: COc1cc(ccc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c1-15-7-4-5(8(9,10)11)2-3-6(7)12(13)14/h2-4H,1H3
• InChIKey: KNGJUZQUCHGDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-methoxy-1-nitro-4-(trifluoromethyl)benzene
• Synonyms: 3-Methoxy-4-nitrobenzotrifluoride; 2-Methoxy-1-nitro-4-trifluoromethyl-benzene

Database IDs

• CAS Number: 914636-97-8
• MDL Number: MFCD08532460
• PubChem SID: 162084076
• PubChem CID: 26985854

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.633407
• LogD (pH = 7.4): 2.633407
• Log P: 2.633407
• Molar Refractivity: 44.8154 cm^3
• Polarizability: 16.200829 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%