2-chloroquinoxaline

• ChemBase ID: 40395
• Molecular Formular: C8H5ClN2
• Molecular Mass: 164.5917
• Monoisotopic Mass: 164.01412585
• SMILES: n1c(cnc2c1cccc2)Cl
• Canonical SMILES: Clc1cnc2c(n1)cccc2
• InChI: InChI=1S/C8H5ClN2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H
• InChIKey: BYHVGQHIAFURIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoxaline
• IUPAC Traditional name: 2-chloroquinoxaline
• Synonyms: 2-Chloroquinoxaline; 2-Chloroquinoxaline; 2-氯喹喔啉

Database IDs

• CAS Number: 1448-87-9
• EC Number: 215-905-8
• MDL Number: MFCD00043907
• PubChem SID: 162045158; 24848276
• PubChem CID: 238938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1232948
• LogD (pH = 7.4): 2.1233
• Log P: 2.1233003
• Molar Refractivity: 43.3165 cm^3
• Polarizability: 17.9982 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 °C; 46°C; 47 - 50°C; 47-50 °C(lit.); 47-50°C
• Boiling Point: 100 °C/1.4 mmHg(lit.); 100°C/1.4mm
• Hydrophobicity(logP): 2.033

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: >95%; 95%; 98%
• Empirical Formula (Hill Notation): C8H5ClN2

DETAILS

Sigma Aldrich - 136301

Packaging
1, 5 g in glass bottle