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

• ChemBase ID: 45186
• Molecular Formular: C7H4BrF3IN
• Molecular Mass: 365.9170396
• Monoisotopic Mass: 364.85239379
• SMILES: c1(C(F)(F)F)c(cc(c(c1)N)I)Br
• Canonical SMILES: Brc1cc(I)c(cc1C(F)(F)F)N
• InChI: InChI=1S/C7H4BrF3IN/c8-4-2-5(12)6(13)1-3(4)7(9,10)11/h1-2H,13H2
• InChIKey: SKAKTQHZBAPCBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 868692-81-3
• MDL Number: MFCD13193085
• PubChem SID: 162049949
• PubChem CID: 45588063

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7197495
• LogD (pH = 7.4): 3.719864
• Log P: 3.7198656
• Molar Refractivity: 57.7174 cm^3
• Polarizability: 21.476536 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66 °C; 64-66°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%