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

• ChemBase ID: 6984
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: c1(ccc(c(c1)C(F)(F)F)[N+](=O)[O-])Br
• Canonical SMILES: Brc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3BrF3NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
• InChIKey: ZHLYHEDQTJZYFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-nitro-2-(trifluoromethyl)benzene
• IUPAC Traditional name: 4-bromo-1-nitro-2-(trifluoromethyl)benzene
• Synonyms: 5-Bromo-2-nitrobenzotrifluoride; 5-Bromo-2-nitrobenzotrifluoride; 4-Bromo-1-nitro-2-(trifluoromethyl)benzene; 5-Bromo-2-nitrobenzotrifluoride 98%; 5-溴-2-硝基三氟甲苯

Database IDs

• CAS Number: 344-38-7
• EC Number: 000-000-0
• MDL Number: MFCD00014706
• Beilstein Number: 2650701
• PubChem SID: 24862576; 160970291
• PubChem CID: 136171

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: 16.867218 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35°C; 33-35 °C(lit.); 33-35°C
• Boiling Point: 95-100 °C/5 mmHg(lit.); 95-100°C/5mm; 95-96°C/5mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.799
• Refractive Index: 1.518; 1.5180

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

DETAILS

Sigma Aldrich - 365785

Packaging
5, 25 g in glass bottle