2-bromo-5-methylpyridine

• ChemBase ID: 14975
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: c1(cnc(cc1)Br)C
• Canonical SMILES: Brc1ccc(cn1)C
• InChI: InChI=1S/C6H6BrN/c1-5-2-3-6(7)8-4-5/h2-4H,1H3
• InChIKey: YWNJQQNBJQUKME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methylpyridine
• IUPAC Traditional name: 2-bromo-5-methylpyridine
• Synonyms: 2-Bromo-5-methylpyridine; 6-Bromo-3-picoline; 5-Methyl-2-bromopyridine; 2-Bromo-5-picoline; 2-Bromo-5-methylpyridine; 2-Bromo-5-methylpyridine; 2-Bromo-5-picoline; 2-Bromo-5-methylpyridine 98%; 2-溴-5-甲基吡啶

Database IDs

• CAS Number: 3510-66-5
• EC Number: 000-000-0
• MDL Number: MFCD00209553
• Beilstein Number: 107323
• PubChem SID: 160978282; 24855964
• PubChem CID: 564216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.243145
• LogD (pH = 7.4): 2.2432678
• Log P: 2.2432694
• Molar Refractivity: 37.4073 cm^3
• Polarizability: 14.0682955 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: Light Brown Solid
• Melting Point: 40-45°C; 41-43 °C(lit.); 41-43°C; 41-43°C
• Boiling Point: 95-96 °C/12.5 mmHg(lit.); 95-96°C/12mm; 95-96°C/12mm
• Flash Point: 103 °C; 103°C(217°F); 217.4 °F
• Hydrophobicity(logP): 2.091

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H335; 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: 95%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H6BrN

DETAILS

Sigma Aldrich - 263354

包装
5, 25 g in glass bottle

Toronto Research Chemicals - B685570

Used for preparation of [[(triazolylmethyl)pyridyl]phenyl]tetrazoles and related compounds as cardiovascular agents.

REFERENCES

• Behforouz, M., et al.: J. Med. Chem., 46, 5773 (2003)
• Behforouz, M., et al.: Bioorg. Med. Chem., 15, 495 (2003)