2-bromo-4-fluoro-5-(trifluoromethyl)aniline

• ChemBase ID: 98833
• Molecular Formular: C7H4BrF4N
• Molecular Mass: 258.0109728
• Monoisotopic Mass: 256.94632401
• SMILES: Nc1c(cc(c(c1)C(F)(F)F)F)Br
• Canonical SMILES: Fc1cc(Br)c(cc1C(F)(F)F)N
• InChI: InChI=1S/C7H4BrF4N/c8-4-2-5(9)3(1-6(4)13)7(10,11)12/h1-2H,13H2
• InChIKey: ZRMRCSMDONHRKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-5-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-4-fluoro-5-(trifluoromethyl)aniline
• Synonyms: 5-Amino-4-bromo-2-fluorobenzotrifluoride; 2-Bromo-4-fluoro-5-(trifluoromethyl)aniline; 2-Bromo-4-fluoro-5-(trifluoromethyl)aniline; 5-AMino-4-broMo-2-fluorobenzotrifluoride; 2-溴-4-氟-5-三氟甲基苯胺

Database IDs

• CAS Number: 193090-60-7
• EC Number: None
• MDL Number: MFCD04973755
• PubChem SID: 162085188
• PubChem CID: 24721365

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.933526
• LogD (pH = 7.4): 2.9336216
• Log P: 2.9336228
• Molar Refractivity: 44.5713 cm^3
• Polarizability: 15.823437 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-29°C; 24-29°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%