3-bromo-5-fluoropyridin-2-amine

• ChemBase ID: 67140
• Molecular Formular: C5H4BrFN2
• Molecular Mass: 191.0010632
• Monoisotopic Mass: 189.95418836
• SMILES: c1(c(cc(cn1)F)Br)N
• Canonical SMILES: Fc1cnc(c(c1)Br)N
• InChI: InChI=1S/C5H4BrFN2/c6-4-1-3(7)2-9-5(4)8/h1-2H,(H2,8,9)
• InChIKey: KXSQMCRVUAALNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoropyridin-2-amine
• IUPAC Traditional name: 3-bromo-5-fluoropyridin-2-amine
• Synonyms: 2-Amino-3-bromo-5-fluoropyridine; 2-Amino-3-bromo-5-fluoropyridine; 3-Bromo-5-fluoropyridin-2-amine

Database IDs

• CAS Number: 869557-43-7
• MDL Number: MFCD03092924; MFCD09909924
• PubChem SID: 162032876
• PubChem CID: 16126434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4322315
• LogD (pH = 7.4): 1.4325554
• Log P: 1.4325595
• Molar Refractivity: 36.7542 cm^3
• Polarizability: 13.369248 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-63°C°C; 62-66 °C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C5H4BrFN2

DETAILS

Sigma Aldrich - 722383

Packaging
1, 5 g in glass bottle