1-nitro-4-(trifluoromethoxy)benzene

• ChemBase ID: 9210
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: c1c(ccc(c1)[N+](=O)[O-])OC(F)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)[N+](=O)[O-])(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H
• InChIKey: UBEIKVUMDBCCRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-nitro-4-(trifluoromethoxy)benzene
• Synonyms: 4-(Trifluoromethoxy)nitrobenzene; 4-(Trifluoromethoxy)nitrobenzene 98%; 4-(Trifluoromethoxy)nitrobenzene; 1-Nitro-4-(trifluoromethoxy)benzene; 1-硝基-4-(三氟甲氧基)苯

Database IDs

• CAS Number: 713-65-5
• EC Number: 000-000-0
• MDL Number: MFCD00040302
• Beilstein Number: 1966388
• PubChem SID: 160972517
• PubChem CID: 522405

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: 35.4488 cm^3
• Polarizability: 14.453626 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 15°C; 15°C
• Boiling Point: 87-89°C/15mm; 87-89°C/15mm
• Density: 1.447
• Refractive Index: 1.467; 1.4670

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%; 98+%