5-bromo-2-methylpyridine

• ChemBase ID: 13767
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: c1(cnc(cc1)C)Br
• Canonical SMILES: Cc1ccc(cn1)Br
• InChI: InChI=1S/C6H6BrN/c1-5-2-3-6(7)4-8-5/h2-4H,1H3
• InChIKey: OFKWIQJLYCKDNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylpyridine
• IUPAC Traditional name: 5-bromo-2-methylpyridine
• Synonyms: 5-Bromo-2-picoline; 5-Bromo-2-methylpyridine 98%; 5-Bromo-2-methylpyridine; 5-bromo-2-picoline; 5-Bromo-2-methylpyridine; 2-甲基-5-溴吡啶; 5-溴-2-甲基吡啶

Database IDs

• CAS Number: 3430-13-5
• MDL Number: MFCD00661170
• Beilstein Number: 107324
• PubChem SID: 160977074; 24850573
• PubChem CID: 1201020

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6389183
• LogD (pH = 7.4): 1.6554806
• Log P: 1.6556962
• Molar Refractivity: 36.1154 cm^3
• Polarizability: 14.020069 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 36°C; 32-36 °C; 32-36°C; 32-36°C; 84-86°C
• Hydrophobicity(logP): 2.091

Safety Information

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

Product Information

• Purity: ≥99.0% (HPLC); 95%; 97%; 98%; 99%
• Impurities: ~5% water
• Empirical Formula (Hill Notation): C6H6BrN

DETAILS

Sigma Aldrich - 17636

Packaging
1 g in glass bottle
250 mg in glass bottle