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

• ChemBase ID: 24239
• Molecular Formular: C6H4BrF3N2
• Molecular Mass: 241.0085696
• Monoisotopic Mass: 239.9509948
• SMILES: c1c(cnc(c1Br)N)C(F)(F)F
• Canonical SMILES: Nc1ncc(cc1Br)C(F)(F)F
• InChI: InChI=1S/C6H4BrF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)
• InChIKey: KBNACDZKKVMULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)pyridin-2-amine
• Synonyms: 2-Amino-3-bromo-5-(trifluoromethyl)pyridine; 3-Bromo-5-(trifluoromethyl)-2-pyridinylamine; 3-Bromo-5-(trifluoromethyl)pyridin-2-amine; 6-Amino-5-bromo-alpha,alpha,alpha-trifluoro-3-picoline; 2-Amino-3-bromo-5-(trifluoromethyl)pyridine 98+%

Database IDs

• CAS Number: 79456-30-7
• MDL Number: MFCD07375382
• PubChem SID: 160987546
• PubChem CID: 13064155

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1536078
• LogD (pH = 7.4): 2.1675255
• Log P: 2.167706
• Molar Refractivity: 42.5115 cm^3
• Polarizability: 15.121013 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101°C; 98 - 99 °C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 97%; 98%