2,3-dichloro-6-methylquinoxaline

• ChemBase ID: 75263
• Molecular Formular: C9H6Cl2N2
• Molecular Mass: 213.06334
• Monoisotopic Mass: 211.99080356
• SMILES: n1c(c(nc2cc(ccc12)C)Cl)Cl
• Canonical SMILES: Cc1ccc2c(c1)nc(c(n2)Cl)Cl
• InChI: InChI=1S/C9H6Cl2N2/c1-5-2-3-6-7(4-5)13-9(11)8(10)12-6/h2-4H,1H3
• InChIKey: UWSAFTDEEVGSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-6-methylquinoxaline
• IUPAC Traditional name: 2,3-dichloro-6-methylquinoxaline
• Synonyms: 2,3-Dichloro-6-methylquinoxaline; 2,3-Dichloro-6-methylquinoxaline; 2,3-二氯-6-甲基喹喔啉

Database IDs

• CAS Number: 39267-05-5
• MDL Number: MFCD00270819
• PubChem SID: 162040181
• PubChem CID: 560641

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4609435
• LogD (pH = 7.4): 3.4609435
• Log P: 3.4609435
• Molar Refractivity: 54.2238 cm^3
• Polarizability: 21.728039 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118 °C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-41-51
• Safety Statements: 53-26-39-61
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6Cl2N2

DETAILS

Sigma Aldrich - 714399

Packaging
1, 5 g in glass bottle