5-bromo-4-(trifluoromethyl)pyridin-2-amine

• ChemBase ID: 44840
• Molecular Formular: C6H4BrF3N2
• Molecular Mass: 241.0085696
• Monoisotopic Mass: 239.9509948
• SMILES: c1(cc(c(cn1)Br)C(F)(F)F)N
• Canonical SMILES: Nc1ncc(c(c1)C(F)(F)F)Br
• InChI: InChI=1S/C6H4BrF3N2/c7-4-2-12-5(11)1-3(4)6(8,9)10/h1-2H,(H2,11,12)
• InChIKey: AEWYLVDLWQPJGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-4-(trifluoromethyl)pyridin-2-amine
• Synonyms: 2-Amino-5-bromo-4-(trifluoromethyl)pyridine; 2-Amino-5-bromo-4-(trifluoromethyl)pyridine; 5-Bromo-4-(trifluoromethyl)pyridin-2-amine; 2-AMINO-5-BROMO-4-TRIFLUOROMETHYLPYRIDINE

Database IDs

• CAS Number: 944401-56-3
• MDL Number: MFCD09864896
• PubChem SID: 162049603
• PubChem CID: 28875348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1060667
• LogD (pH = 7.4): 2.166869
• Log P: 2.167706
• Molar Refractivity: 42.5115 cm^3
• Polarizability: 15.1174755 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-75 °C; 69-74°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Store under Argon
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36
• Safety Statements: 24/25
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C6H4BrF3N2

DETAILS

Sigma Aldrich - 730483

Packaging
500 mg in glass bottle