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

• ChemBase ID: 45182
• Molecular Formular: C7H4BrClF3N
• Molecular Mass: 274.4655696
• Monoisotopic Mass: 272.91677347
• SMILES: c1(C(F)(F)F)c(cc(c(c1)Br)N)Cl
• Canonical SMILES: Nc1cc(Cl)c(cc1Br)C(F)(F)F
• InChI: InChI=1S/C7H4BrClF3N/c8-4-1-3(7(10,11)12)5(9)2-6(4)13/h1-2H,13H2
• InChIKey: NUSMLYKXERNHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloro-4-(trifluoromethyl)aniline
• IUPAC Traditional name: 2-bromo-5-chloro-4-(trifluoromethyl)aniline
• Synonyms: 2-Bromo-5-chloro-4-(trifluoromethyl)aniline

Database IDs

• CAS Number: 863111-48-2
• MDL Number: MFCD13193082
• PubChem SID: 162049945
• PubChem CID: 23149832

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3948638
• LogD (pH = 7.4): 3.3949645
• Log P: 3.3949656
• Molar Refractivity: 49.1597 cm^3
• Polarizability: 17.868404 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33 °C; 31-33°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%