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

• ChemBase ID: 43439
• Molecular Formular: C6H4BrF3N2
• Molecular Mass: 241.0085696
• Monoisotopic Mass: 239.9509948
• SMILES: c1c(cnc(c1C(F)(F)F)N)Br
• Canonical SMILES: Brc1cnc(c(c1)C(F)(F)F)N
• InChI: InChI=1S/C6H4BrF3N2/c7-3-1-4(6(8,9)10)5(11)12-2-3/h1-2H,(H2,11,12)
• InChIKey: QUYZBNHTYCLZLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-(trifluoromethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-3-(trifluoromethyl)pyridin-2-amine
• Synonyms: 5-Bromo-3-(trifluoromethyl)pyridin-2-amine; 2-Amino-5-bromo-3-(trifluoromethyl)pyridine; 2-Amino-5-bromo-3-(trifluoromethyl)pyridine; 5-bromo-3-(trifluoromethyl)pyridin-2-amine; 5-Bromo-3-(trifluoromethyl)-2-pyridinylamine; 2-胺基-5-溴-3-(三氟甲基)吡啶

Database IDs

• CAS Number: 79456-34-1
• MDL Number: MFCD10758088
• PubChem SID: 162048202
• PubChem CID: 20525383

CALCULATED PROPERTIES

• Acid pKa: 19.53831
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1521118
• LogD (pH = 7.4): 2.167506
• Log P: 2.167706
• Molar Refractivity: 42.5115 cm^3
• Polarizability: 15.117567 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: >95%; 95+%; 96%; 98%