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

• ChemBase ID: 45181
• Molecular Formular: C7H4BrClF3N
• Molecular Mass: 274.4655696
• Monoisotopic Mass: 272.91677347
• SMILES: c1(C(F)(F)F)c(cc(c(c1)N)Br)Cl
• Canonical SMILES: Clc1cc(Br)c(cc1C(F)(F)F)N
• InChI: InChI=1S/C7H4BrClF3N/c8-4-2-5(9)3(1-6(4)13)7(10,11)12/h1-2H,13H2
• InChIKey: XVITUACFGUYVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 193090-44-7
• MDL Number: MFCD11520118
• PubChem SID: 162049944
• PubChem CID: 12627355

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3949013
• LogD (pH = 7.4): 3.394965
• Log P: 3.3949656
• Molar Refractivity: 49.1597 cm^3
• Polarizability: 17.860142 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Boiling Point: 285°C
• Density: 1.79

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%