2-bromo-6-nitro-4-(trifluoromethyl)aniline

• ChemBase ID: 6790
• Molecular Formular: C7H4BrF3N2O2
• Molecular Mass: 285.0180696
• Monoisotopic Mass: 283.94082404
• SMILES: c1(c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N)Br
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N)Br)C(F)(F)F
• InChI: InChI=1S/C7H4BrF3N2O2/c8-4-1-3(7(9,10)11)2-5(6(4)12)13(14)15/h1-2H,12H2
• InChIKey: ZUZMWPRSGJTLHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-nitro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-6-nitro-4-(trifluoromethyl)aniline
• Synonyms: 4-Amino-3-bromo-5-nitrobenzotrifluoride; 2-bromo-6-nitro-4-(trifluoromethyl)aniline; 2-Bromo-6-nitro-4-(trifluoromethyl)aniline; 2-Bromo-6-nitro-4-(trifluoromethyl)aniline; 4-Amino-3-bromo-5-nitrobenzotrifluoride 98%; 4-Amino-3-bromo-5-nitrobenzotrifluoride; 2-溴-6-硝基-4-(三氟甲基)苯胺

Database IDs

• CAS Number: 113170-71-1
• EC Number: 000-000-0
• MDL Number: MFCD00042151
• PubChem SID: 160970097; 24878623
• PubChem CID: 145492

CALCULATED PROPERTIES

• Acid pKa: 13.8112955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3809052
• LogD (pH = 7.4): 3.380905
• Log P: 3.3809052
• Molar Refractivity: 50.6754 cm^3
• Polarizability: 18.048607 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C; 69-73°C; 71-74 °C(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: BrC6H2(NO2)(NH2)CF3

DETAILS

Sigma Aldrich - 542679

Packaging
5 g in glass bottle