5-bromo-2-(trifluoromethoxy)aniline

• ChemBase ID: 94280
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: Nc1c(ccc(c1)Br)OC(F)(F)F
• Canonical SMILES: Brc1ccc(c(c1)N)OC(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c8-4-1-2-6(5(12)3-4)13-7(9,10)11/h1-3H,12H2
• InChIKey: FOJWHUFRHXEUBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(trifluoromethoxy)aniline
• IUPAC Traditional name: 5-bromo-2-(trifluoromethoxy)aniline
• Synonyms: 5-Bromo-2-(trifluoromethoxy)aniline; 5-bromo-2-trifluoromethoxyaniline; 5-Bromo-2-(trifluoromethoxy)aniline; 3-Amino-4-(trifluoromethoxy)bromobenzene 98%

Database IDs

• CAS Number: 886762-08-9
• MDL Number: MFCD04039242
• PubChem SID: 162080935
• PubChem CID: 2779367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.343466
• LogD (pH = 7.4): 3.344175
• Log P: 3.3441842
• Molar Refractivity: 41.4515 cm^3
• Polarizability: 16.65351 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%