3-bromo-2-methylpyridine

• ChemBase ID: 18477
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: c1(c(cccn1)Br)C
• Canonical SMILES: Brc1cccnc1C
• InChI: InChI=1S/C6H6BrN/c1-5-6(7)3-2-4-8-5/h2-4H,1H3
• InChIKey: AIPWPTPHMIYYOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38749-79-0
• MDL Number: MFCD00191224
• PubChem SID: 160981784; 24884600
• PubChem CID: 1201003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6303177
• LogD (pH = 7.4): 1.6553665
• Log P: 1.6556962
• Molar Refractivity: 36.1154 cm^3
• Polarizability: 14.021265 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/17mm
• Flash Point: 172.4 °F; 78 °C; 79°C(174°F)
• Density: 1.495; 1.495 g/mL at 25 °C
• Refractive Index: 1.5605; n20/D 1.5604
• Hydrophobicity(logP): 2.091

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/38; 22-37/38-41
• Safety Statements: 26-36/37; 26-36/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H332-H315-H319-H227; H302-H315-H318-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrN

DETAILS

Sigma Aldrich - 662720

Application
Conversion to the corresponding pyridine carboxaldehyde via peroxide initiated NBS gem-dibromination followed by hydrolysis.1
Packaging
1 g in glass bottle
250 mg in glass bottle