6-chloroquinoxaline

• ChemBase ID: 75256
• Molecular Formular: C8H5ClN2
• Molecular Mass: 164.5917
• Monoisotopic Mass: 164.01412585
• SMILES: n1ccnc2cc(ccc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)nccn2
• InChI: InChI=1S/C8H5ClN2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H
• InChIKey: HOOMNCITVCXDTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloroquinoxaline
• IUPAC Traditional name: 6-chloroquinoxaline
• Synonyms: 6-Chloroquinoxaline; 6-Chloroquinoxaline; 6-氯喹喔啉

Database IDs

• CAS Number: 5448-43-1
• MDL Number: MFCD00047594
• PubChem SID: 162040174
• PubChem CID: 79534

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9031109
• LogD (pH = 7.4): 1.9031229
• Log P: 1.903123
• Molar Refractivity: 42.2552 cm^3
• Polarizability: 17.919449 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-65 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C8H5N2Cl

DETAILS

Sigma Aldrich - 711411

Packaging
5 g in glass bottle