4-bromo-5-(trifluoromethyl)benzene-1,2-diamine

• ChemBase ID: 50733
• Molecular Formular: C7H6BrF3N2
• Molecular Mass: 255.0351496
• Monoisotopic Mass: 253.96664486
• SMILES: c1(C(F)(F)F)c(cc(c(c1)N)N)Br
• Canonical SMILES: Nc1cc(Br)c(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H6BrF3N2/c8-4-2-6(13)5(12)1-3(4)7(9,10)11/h1-2H,12-13H2
• InChIKey: AKIMDXKCJKECRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-(trifluoromethyl)benzene-1,2-diamine
• IUPAC Traditional name: 4-bromo-5-(trifluoromethyl)benzene-1,2-diamine
• Synonyms: 2-Amino-4-bromo-5-(trifluoromethyl)phenylamine

Database IDs

• CAS Number: 157590-60-8
• MDL Number: MFCD09263998
• PubChem SID: 162055496
• PubChem CID: 10538921

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9607154
• LogD (pH = 7.4): 1.9619789
• Log P: 1.961995
• Molar Refractivity: 49.0553 cm^3
• Polarizability: 17.014914 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%