2-chloro-3-methylquinoxaline

• ChemBase ID: 16622
• Molecular Formular: C9H7ClN2
• Molecular Mass: 178.61828
• Monoisotopic Mass: 178.02977591
• SMILES: c12c(nc(c(n1)C)Cl)cccc2
• Canonical SMILES: Cc1nc2ccccc2nc1Cl
• InChI: InChI=1S/C9H7ClN2/c1-6-9(10)12-8-5-3-2-4-7(8)11-6/h2-5H,1H3
• InChIKey: PXDLUYLWPJMGJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methylquinoxaline
• IUPAC Traditional name: 2-chloro-3-methylquinoxaline
• Synonyms: 2-chloro-3-methylquinoxaline; 2-Chloro-3-methyl-quinoxaline; 2-Chloro-3-methylquinoxaline; 2-氯-3-甲基喹喔啉

Database IDs

• CAS Number: 32601-86-8
• MDL Number: MFCD00023913
• PubChem SID: 160979929
• PubChem CID: 236276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2546346
• LogD (pH = 7.4): 2.25467
• Log P: 2.2546704
• Molar Refractivity: 47.908 cm^3
• Polarizability: 19.760649 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73 °C; 71-75°C; 73 - 75°C; 86 - 87 °C
• Hydrophobicity(logP): 2.532

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Toxic (T); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-41; 36/37/38
• Safety Statements: 26-37; 26-39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H318; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H7ClN2

DETAILS

Sigma Aldrich - 709751

Packaging
250 mg in glass bottle