2-amino-6-(trifluoromethyl)benzonitrile

• ChemBase ID: 95070
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: FC(c1c(c(ccc1)N)C#N)(F)F
• Canonical SMILES: N#Cc1c(N)cccc1C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-3-7(13)5(6)4-12/h1-3H,13H2
• InChIKey: HKKKKTUZACXWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-amino-6-(trifluoromethyl)benzonitrile
• Synonyms: 3-Amino-2-cyanobenzotrifluoride; 2-Cyano-3-(trifluoromethyl)aniline; 2-Amino-6-(trifluoromethyl)benzonitrile

Database IDs

• CAS Number: 58458-11-0
• MDL Number: MFCD08741381
• PubChem SID: 162081721
• PubChem CID: 22625195

CALCULATED PROPERTIES

• Acid pKa: 19.67027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8782216
• LogD (pH = 7.4): 1.878264
• Log P: 1.8782645
• Molar Refractivity: 42.4537 cm^3
• Polarizability: 14.534698 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Toxic/Harmful/Light Sensitive/Keep Cold