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

• ChemBase ID: 6978
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: c1(ccc(cc1[N+](=O)[O-])C(F)(F)F)Br
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Br)C(F)(F)F
• InChI: InChI=1S/C7H3BrF3NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H
• InChIKey: PESPBNYBZVIGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-nitro-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-bromo-2-nitro-4-(trifluoromethyl)benzene
• Synonyms: 4-Bromo-3-nitrobenzotrifluoride; 4-Bromo-3-nitrobenzotrifluoride; 1-bromo-2-nitro-4-(trifluoromethyl)benzene; 1-Bromo-2-nitro-4-(trifluoromethyl)benzene; 2-Bromo-5-(trifluoromethyl)nitrobenzene; 4-Bromo-3-nitrobenzotrifluoride 99%; 2-Nitro-4-trifluoromethylbromobenzene; 4-溴-3-硝基三氟甲苯

Database IDs

• CAS Number: 349-03-1; 162333-02-0
• EC Number: 000-000-0
• MDL Number: MFCD00014685; MFCD03095413
• Beilstein Number: 2417762
• PubChem SID: 24862574; 160970285
• PubChem CID: 520706

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5598311
• LogD (pH = 7.4): 3.5598311
• Log P: 3.5598311
• Molar Refractivity: 45.975 cm^3
• Polarizability: 16.872175 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-92°C/5mm; 90-92°C/5mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.763; 1.763 g/mL at 25 °C(lit.)
• Refractive Index: 1.511; 1.5110; n20/D 1.511(lit.)
• Hydrophobicity(logP): 3.431

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P337+P313
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Linear Formula: BrC6H3(NO2)CF3

DETAILS

Sigma Aldrich - 365777

Packaging
5 g in glass bottle
Application
Used to prepare polysubstituted bisheterocycles with potential chemotherapeutic properties.1