2,3-dibromo-5-methylpyridine

• ChemBase ID: 19160
• Molecular Formular: C6H5Br2N
• Molecular Mass: 250.9186
• Monoisotopic Mass: 248.87887317
• SMILES: c1(c(cc(cn1)C)Br)Br
• Canonical SMILES: Cc1cnc(c(c1)Br)Br
• InChI: InChI=1S/C6H5Br2N/c1-4-2-5(7)6(8)9-3-4/h2-3H,1H3
• InChIKey: BZUZAZMAGVFIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-5-methylpyridine
• IUPAC Traditional name: 2,3-dibromo-5-methylpyridine
• Synonyms: 5,6-Dibromo-3-picoline; 2,3-Dibromo-5-methylpyridine; 2,3-Dibromo-5-methylpyridine; 5,6-二溴-3-皮考啉; 2,3-二溴-5-甲基吡啶

Database IDs

• CAS Number: 29232-39-1
• MDL Number: MFCD04112574
• PubChem SID: 160982467
• PubChem CID: 285435

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0120194
• LogD (pH = 7.4): 3.012022
• Log P: 3.012022
• Molar Refractivity: 45.0301 cm^3
• Polarizability: 17.181503 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C; 52-56°C; 52-56°C
• Boiling Point: 270.8°C
• Flash Point: >110 °C; >110°C; >110°C(230°F); >230 °F

Safety Information

• Storage Warning: IRRITANT; Toxic/Corrosive/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 25-41
• Safety Statements: 20-26-36/39-45-60; 26-39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H318; H301-H318
• GHS Precautionary statements: P280-P301 + P310-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P321-P405-P501
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H5Br2N

DETAILS

Sigma Aldrich - 715727

Packaging
1 g in glass bottle