2-amino-5-(trifluoromethyl)benzonitrile

• ChemBase ID: 68499
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: C(c1cc(c(cc1)N)C#N)(F)(F)F
• Canonical SMILES: N#Cc1cc(ccc1N)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-1-2-7(13)5(3-6)4-12/h1-3H,13H2
• InChIKey: ZLCIALUBLCAXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 549488-77-9; 6526-08-5
• MDL Number: MFCD03407465
• PubChem SID: 162034230
• PubChem CID: 12627361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8781911
• LogD (pH = 7.4): 1.8782636
• Log P: 1.8782645
• Molar Refractivity: 42.4537 cm^3
• Polarizability: 14.533634 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.053

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%