1-nitro-3-(trifluoromethoxy)benzene

• ChemBase ID: 9212
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1cc(cc(c1)[N+](=O)[O-])OC(F)(F)F
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)14-6-3-1-2-5(4-6)11(12)13/h1-4H
• InChIKey: QBWJNDOQIAARBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-3-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-nitro-3-(trifluoromethoxy)benzene
• Synonyms: 3-(Trifluoromethoxy)nitrobenzene; 3-(Trifluoromethoxy)nitrobenzene 97%

Database IDs

• CAS Number: 2995-45-1
• MDL Number: MFCD00041011
• PubChem SID: 160972519
• PubChem CID: 2777297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3443415
• LogD (pH = 7.4): 3.3443415
• Log P: 3.3443415
• Molar Refractivity: 36.453 cm^3
• Polarizability: 14.454102 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94°C/15mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%