2-bromo-5-(trifluoromethoxy)aniline

• ChemBase ID: 94295
• Molecular Formular: C7H5BrF3NO
• Molecular Mass: 256.0199096
• Monoisotopic Mass: 254.95066045
• SMILES: Nc1c(ccc(c1)OC(F)(F)F)Br
• Canonical SMILES: Brc1ccc(cc1N)OC(F)(F)F
• InChI: InChI=1S/C7H5BrF3NO/c8-5-2-1-4(3-6(5)12)13-7(9,10)11/h1-3H,12H2
• InChIKey: MMRYEBVMIOYMIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethoxy)aniline
• IUPAC Traditional name: 2-bromo-5-(trifluoromethoxy)aniline
• Synonyms: 3-Amino-4-bromo-alpha,alpha,alpha-trifluoroanisole; 2-Bromo-5-(trifluoromethoxy)aniline

Database IDs

• CAS Number: 887267-47-2
• MDL Number: MFCD08458013
• PubChem SID: 162080949
• PubChem CID: 26985111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3439772
• LogD (pH = 7.4): 3.3441815
• Log P: 3.3441842
• Molar Refractivity: 41.4515 cm^3
• Polarizability: 16.656538 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic/Keep Cold

Product Information

• Purity: 95+%