2-amino-4-(trifluoromethyl)benzonitrile

• ChemBase ID: 70692
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: C(#N)c1c(cc(cc1)C(F)(F)F)N
• Canonical SMILES: N#Cc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-5(4-12)7(13)3-6/h1-3H,13H2
• InChIKey: IAIRNHIXDCZUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 2-amino-4-(trifluoromethyl)benzonitrile
• Synonyms: 2-Amino-4-(trifluoromethyl)benzonitrile; 2-Cyano-5-(trifluoromethyl)aniline; 2-Amino-4-(trifluoromethyl)benzonitrile; 3-Amino-4-cyanobenzotrifluoride

Database IDs

• CAS Number: 1483-54-1
• MDL Number: MFCD04974124
• PubChem SID: 162036405
• PubChem CID: 13439028

CALCULATED PROPERTIES

• Acid pKa: 19.468014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.878234
• LogD (pH = 7.4): 1.8782642
• Log P: 1.8782645
• Molar Refractivity: 42.4537 cm^3
• Polarizability: 14.5335655 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%