4-amino-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 13649
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: C(c1c(ccc(c1)C#N)N)(F)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-3-5(4-12)1-2-7(6)13/h1-3H,13H2
• InChIKey: MWLZJOBGDXBMBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-amino-3-(trifluoromethyl)benzonitrile
• Synonyms: 4-Amino-3-trifluoromethylbenzonitrile; 2-Amino-5-cyanobenzotrifluoride; 4-Amino-3-(trifluoromethyl)benzonitrile; 4-Cyano-2-(trifluoromethyl)aniline; 2-Amino-5-cyanobenzotrifluoride 99%; 4-amino-3-(trifluoromethyl)benzonitrile; 2-Amino-5-cyanobenzotrifluoride; 4-氨基-3-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 327-74-2
• EC Number: 000-000-0
• MDL Number: MFCD00275473
• Beilstein Number: 2970379
• PubChem SID: 160976956
• PubChem CID: 2779488

CALCULATED PROPERTIES

• Acid pKa: 18.090666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.878264
• LogD (pH = 7.4): 1.8782645
• Log P: 1.8782645
• Molar Refractivity: 42.4537 cm^3
• Polarizability: 14.532635 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 60-63°C
• Boiling Point: 100°C/0.1mm; 100°C/0.1mm
• Hydrophobicity(logP): 2.053

Safety Information

• Storage Warning: TOXIC; Toxic/Irritant
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%