2-Chloroquinoxaline

CAS: 1448-87-9 · C8H5ClN2

2D Structure

Loading 3D structure...

CAS Registry Number

1448-87-9

SMILES

Clc1cnc2ccccc2n1

InChI Key

BYHVGQHIAFURIL-UHFFFAOYSA-N

InChI

InChI=1S/C8H5ClN2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	164.60 g/mol	CAS Common Chemistry
	164.59499999999997 g/mol	RDKit
	164.595 g/mol	RDKit
	164.592 g/mol	chempirical lib
Canonical SMILES	ClC1=NC2=CC=CC=C2N=C1	CAS Common Chemistry
InChI	InChI=1S/C8H5ClN2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H	CAS Common Chemistry
InChI Key	InChIKey=BYHVGQHIAFURIL-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	46-47 °C	CAS Common Chemistry
Name	2-Chloroquinoxaline	CAS Common Chemistry
Heavy Atom Count	11	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	25.78 Å²	RDKit
	24.72 Å²	chempirical lib
LogP	2.2832	RDKit
Molar Refractivity	44.548000000000016 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	164.01412584 g/mol	RDKit
Boiling Point	80 °C @ 0.5 Torr	CAS Common Chemistry

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 164.60 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)