2-chloro-4-(trifluoromethyl)pyridin-3-amine

• ChemBase ID: 53673
• Molecular Formular: C6H4ClF3N2
• Molecular Mass: 196.5575696
• Monoisotopic Mass: 196.00151048
• SMILES: c1(c(c(ccn1)C(F)(F)F)N)Cl
• Canonical SMILES: Clc1nccc(c1N)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c7-5-4(11)3(1-2-12-5)6(8,9)10/h1-2H,11H2
• InChIKey: KFMUXCNJJIWKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)pyridin-3-amine
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)pyridin-3-amine
• Synonyms: 2-Chloro-3-amino-4-(trifluoromethyl)pyridine; 3-Amino-2-chloro-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 166770-70-3
• MDL Number: MFCD09863900
• PubChem SID: 162058436
• PubChem CID: 19851909

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6287025
• LogD (pH = 7.4): 1.6287175
• Log P: 1.6287178
• Molar Refractivity: 40.4413 cm^3
• Polarizability: 13.965379 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• 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: 97%; 98%