4-bromo-3-methylpyridine

• ChemBase ID: 67263
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: c1c(c(ccn1)Br)C
• Canonical SMILES: Cc1cnccc1Br
• InChI: InChI=1S/C6H6BrN/c1-5-4-8-3-2-6(5)7/h2-4H,1H3
• InChIKey: GYUAOSJIGMDMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylpyridine
• IUPAC Traditional name: 4-bromo-3-methylpyridine
• Synonyms: 4-Bromo-3-picoline; 4-Bromo-3-methylpyridine

Database IDs

• CAS Number: 10168-00-0
• MDL Number: MFCD01646140
• PubChem SID: 162032999
• PubChem CID: 428351

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9958214
• LogD (pH = 7.4): 2.037187
• Log P: 2.0377474
• Molar Refractivity: 36.5651 cm^3
• Polarizability: 14.01696 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.091

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%