2,3-bis(bromomethyl)quinoxaline

• ChemBase ID: 145862
• Molecular Formular: C10H8Br2N2
• Molecular Mass: 315.99192
• Monoisotopic Mass: 313.90542227
• SMILES: c1ccc2c(c1)nc(c(n2)CBr)CBr
• Canonical SMILES: BrCc1nc2ccccc2nc1CBr
• InChI: InChI=1S/C10H8Br2N2/c11-5-9-10(6-12)14-8-4-2-1-3-7(8)13-9/h1-4H,5-6H2
• InChIKey: LHKFFORGJVELPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-bis(bromomethyl)quinoxaline
• IUPAC Traditional name: 2,3-bis(bromomethyl)quinoxaline
• Synonyms: 2,3-Bis(bromomethyl)quinoxaline; 2,3-Dibromomethylquinoxaline; 2,3-双(溴甲基)喹喔啉

Database IDs

• CAS Number: 3138-86-1
• EC Number: 221-538-4
• MDL Number: MFCD00006729
• PubChem SID: 24891731; 162240063
• PubChem CID: 18449

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0074892
• LogD (pH = 7.4): 3.0074968
• Log P: 3.0074968
• Molar Refractivity: 62.1068 cm^3
• Polarizability: 25.171919 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-156 °C(lit.); 152-156°C

Safety Information

• RTECS: VD1420000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34-36/37; 34-37
• Safety Statements: 20-26-36/37/39-45-60; 26-27-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318-H335; H314-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501; P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C10H8Br2N2

DETAILS

Sigma Aldrich - B37159

Packaging
10 g in glass bottle