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

• ChemBase ID: 180308
• Molecular Formular: C8H5BrF3NO2
• Molecular Mass: 284.0300096
• Monoisotopic Mass: 282.94557507
• SMILES: C(c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])Br
• Canonical SMILES: BrCc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H5BrF3NO2/c9-4-5-1-2-6(8(10,11)12)3-7(5)13(14)15/h1-3H,4H2
• InChIKey: XAEZZJSUMIHJQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(bromomethyl)-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 2-NITRO-4-(TRIFLUOROMETHYL)BENZYL BROMIDE; 2-Nitro-4-(trifluoromethyl)benzyl bromide; 2-硝基-4-(三氟甲基)苄溴

Database IDs

• CAS Number: 162333-02-0
• MDL Number: MFCD03095413
• PubChem SID: 164236218
• PubChem CID: 2760241

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5638158
• LogD (pH = 7.4): 3.5638158
• Log P: 3.5638158
• Molar Refractivity: 51.2026 cm^3
• Polarizability: 18.52281 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-39°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%