5-bromo-2-fluoro-3-methylpyridine

• ChemBase ID: 19123
• Molecular Formular: C6H5BrFN
• Molecular Mass: 190.0130032
• Monoisotopic Mass: 188.95893939
• SMILES: c1(c(cc(cn1)Br)C)F
• Canonical SMILES: Brc1cnc(c(c1)C)F
• InChI: InChI=1S/C6H5BrFN/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3
• InChIKey: JLCVSFDCHKCISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-fluoro-3-methylpyridine
• IUPAC Traditional name: 5-bromo-2-fluoro-3-methylpyridine
• Synonyms: 5-Bromo-2-fluoro-3-picoline; 5-Bromo-2-fluoro-3-methylpyridine; 5-Bromo-2-fluoro-3-methylpyridine; 5-溴-2-氟-3-甲基吡啶

Database IDs

• CAS Number: 29312-98-9
• EC Number: None
• MDL Number: MFCD03095091
• PubChem SID: 160982430
• PubChem CID: 12056902

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.57438
• LogD (pH = 7.4): 2.57438
• Log P: 2.57438
• Molar Refractivity: 37.7962 cm^3
• Polarizability: 13.894055 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 60-63°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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-P501A

Product Information

• Purity: 95%; 97%; 98%