2-Chlorothiazole

CAS: 3034-52-4 · C3H2ClNS

2D Structure

Loading 3D structure...

CAS Registry Number

3034-52-4

SMILES

Clc1nccs1

InChI Key

KLEYVGWAORGTIT-UHFFFAOYSA-N

InChI

InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	119.58 g/mol	CAS Common Chemistry
	119.576 g/mol	RDKit
Density	1.38 g/cm³	CAS Common Chemistry
	1.3782 g/cm3 @ 20 °C	CAS Common Chemistry
Canonical SMILES	ClC1=NC=CS1	CAS Common Chemistry
InChI	InChI=1S/C3H2ClNS/c4-3-5-1-2-6-3/h1-2H	CAS Common Chemistry
InChI Key	InChIKey=KLEYVGWAORGTIT-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	85 °C	CAS Common Chemistry
Name	2-Chlorothiazole	CAS Common Chemistry
Heavy Atom Count	6	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	12.89 Å²	RDKit
	12.36 Å²	chempirical lib
LogP	1.7965	RDKit
Molar Refractivity	27.123999999999995 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	118.959647744 g/mol	RDKit
Boiling Point	34.0-34.5 °C @ 10 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 = 119.58 g/mol; density = 1.380 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)