2-bromo-4-nitro-1-(trifluoromethoxy)benzene

• ChemBase ID: 294509
• Molecular Formular: C7H3BrF3NO3
• Molecular Mass: 286.0028296
• Monoisotopic Mass: 284.92483962
• SMILES: FC(F)(F)Oc1ccc([N+](=O)[O-])cc1Br
• Canonical SMILES: Brc1cc(ccc1OC(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrF3NO3/c8-5-3-4(12(13)14)1-2-6(5)15-7(9,10)11/h1-3H
• InChIKey: LVTAFGFYMLODQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-nitro-1-(trifluoromethoxy)benzene
• IUPAC Traditional name: 2-bromo-4-nitro-1-(trifluoromethoxy)benzene
• Synonyms: 2-Bromo-4-nitro-1-(trifluoromethoxy)benzene; 2-Bromo-4-nitro-1-(trifluoromethoxy)benzene; 2-溴-4-硝基-1-(三氟甲氧基)苯

Database IDs

• CAS Number: 200958-40-3
• EC Number: None
• MDL Number: MFCD04973758
• PubChem SID: 180680040
• PubChem CID: 24721641

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1130943
• LogD (pH = 7.4): 4.1130943
• Log P: 4.1130943
• Molar Refractivity: 43.0716 cm^3
• Polarizability: 17.696243 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.508

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%; 98%