4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline

• ChemBase ID: 9819
• Molecular Formular: C14H10F6N2
• Molecular Mass: 320.2330192
• Monoisotopic Mass: 320.07481765
• SMILES: c1(c2cc(c(cc2)N)C(F)(F)F)cc(c(cc1)N)C(F)(F)F
• Canonical SMILES: Nc1ccc(cc1C(F)(F)F)c1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C14H10F6N2/c15-13(16,17)9-5-7(1-3-11(9)21)8-2-4-12(22)10(6-8)14(18,19)20/h1-6H,21-22H2
• InChIKey: PJWQLRKRVISYPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
• IUPAC Traditional name: 4-[4-amino-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
• Synonyms: 3,3'-Bis(trifluoromethyl)benzidine; 3,3'-Bis(trifluoromethyl)-4,4'-diaminobiphenyl; 3,3'-Bis(trifluoromethyl)benzidine; 3,3'-Bis(trifluoromethyl)biphenyl-4,4'-diamine 97%

Database IDs

• CAS Number: 346-88-3
• MDL Number: MFCD00236672
• PubChem SID: 160973126
• PubChem CID: 2736115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.717963
• LogD (pH = 7.4): 3.7183118
• Log P: 3.7183163
• Molar Refractivity: 72.5424 cm^3
• Polarizability: 25.805351 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C; 180-181°C
• Flash Point: 165°C

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Carcinogenic/Harmful
• TSCA Listed: false

Product Information

• Purity: 97%