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

• ChemBase ID: 6982
• Molecular Formular: C7H3BrF3NO2
• Molecular Mass: 270.0034296
• Monoisotopic Mass: 268.929925
• SMILES: c1(ccc(c(c1)C(F)(F)F)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C7H3BrF3NO2/c8-6-2-1-4(12(13)14)3-5(6)7(9,10)11/h1-3H
• InChIKey: SXEQQBBOAMHOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 367-67-9
• EC Number: 000-000-0
• MDL Number: MFCD00014707
• Beilstein Number: 2460260
• PubChem SID: 160970289; 24862572
• PubChem CID: 136198

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: 16.867489 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44 °C(lit.); 41-44°C; 41-45°C
• Boiling Point: 87-88 °C/3 mmHg(lit.); 87-88°C/3mm; 87-88°C/3mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H332-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P337+P313
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 365769

Packaging
5, 25 g in glass bottle