2-bromo-5-chloro-3-methylpyridine

• ChemBase ID: 67895
• Molecular Formular: C6H5BrClN
• Molecular Mass: 206.4676
• Monoisotopic Mass: 204.92938885
• SMILES: c1(c(cc(cn1)Cl)C)Br
• Canonical SMILES: Clc1cnc(c(c1)C)Br
• InChI: InChI=1S/C6H5BrClN/c1-4-2-5(8)3-9-6(4)7/h2-3H,1H3
• InChIKey: XEHWMXAUPXFOHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-chloro-3-methylpyridine
• IUPAC Traditional name: 2-bromo-5-chloro-3-methylpyridine
• Synonyms: 2-Bromo-5-chloro-3-methylpyridine; 2-Bromo-5-chloro-3-picoline; 2-BROMO-5-CHLORO-3-PICOLINE

Database IDs

• CAS Number: 65550-77-8
• MDL Number: MFCD03095062
• PubChem SID: 162033630
• PubChem CID: 12630985

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8473122
• LogD (pH = 7.4): 2.8473141
• Log P: 2.8473141
• Molar Refractivity: 42.2121 cm^3
• Polarizability: 16.066166 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-37°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%