2,5-dibromo-3-methylpyridine

• ChemBase ID: 19117
• Molecular Formular: C6H5Br2N
• Molecular Mass: 250.9186
• Monoisotopic Mass: 248.87887317
• SMILES: c1(c(cc(cn1)Br)C)Br
• Canonical SMILES: Brc1cnc(c(c1)C)Br
• InChI: InChI=1S/C6H5Br2N/c1-4-2-5(7)3-9-6(4)8/h2-3H,1H3
• InChIKey: LIMXEVCFAUTBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3430-18-0
• MDL Number: MFCD02093085
• PubChem SID: 160982424; 24882881; 24883908
• PubChem CID: 817680

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: 17.177446 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-47 °C(lit.); 43-47°C; 43-47°C
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Hydrophobicity(logP): 2.962

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 22-36/38
• Safety Statements: 26; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C6H5Br2N

DETAILS

Sigma Aldrich - 652865

Packaging
1 g in glass bottle

Sigma Aldrich - 637661

Packaging
1, 5 g in glass bottle