2,3-dichloropyrazine

• ChemBase ID: 9383
• Molecular Formular: C4H2Cl2N2
• Molecular Mass: 148.97808
• Monoisotopic Mass: 147.95950343
• SMILES: c1cnc(c(n1)Cl)Cl
• Canonical SMILES: Clc1nccnc1Cl
• InChI: InChI=1S/C4H2Cl2N2/c5-3-4(6)8-2-1-7-3/h1-2H
• InChIKey: MLCNOCRGSBCAGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloropyrazine
• IUPAC Traditional name: 2,3-dichloropyrazine
• Synonyms: 2,3-Dichloropyrazine; 2,3-Dichloropyrazine; 2,3-Dichloro-1,4-diazine; 2,3-Dichloropyrazine 98%; 2,3-二氯吡嗪

Database IDs

• CAS Number: 4858-85-9
• EC Number: 225-460-1
• MDL Number: MFCD00040964
• Beilstein Number: 112628
• PubChem SID: 160972690; 24870254
• PubChem CID: 78575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1863446
• LogD (pH = 7.4): 1.1863446
• Log P: 1.1863446
• Molar Refractivity: 33.4764 cm^3
• Polarizability: 12.583249 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 22.5-24.5°C; 29 - 31°C
• Boiling Point: 105-107°C/50mm; 105-107°C/50mm
• Flash Point: 102 °C; 102°C; 215.6 °F
• Density: 1.431; 1.431 g/mL at 25 °C(lit.)
• Refractive Index: 1.5645
• Hydrophobicity(logP): 1.046

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C4H2Cl2N2

DETAILS

Sigma Aldrich - 465208

Application
Selective monosubstitution of this substrate provided an efficient synthesis of alloisines, potent cyclin-dependent kinases.1
Packaging
5 g in glass bottle