Dichloroacetonitrile

CAS: 3018-12-0 · C2HCl2N

2D Structure

Loading 3D structure...

CAS Registry Number

3018-12-0

SMILES

N#CC(Cl)Cl

InChI Key

STZZWJCGRKXEFF-UHFFFAOYSA-N

InChI

InChI=1S/C2HCl2N/c3-2(4)1-5/h2H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	109.94 g/mol	CAS Common Chemistry
	109.94300000000001 g/mol	RDKit
	109.943 g/mol	RDKit
	109.937 g/mol	chempirical lib
Density	1.37 g/cm³	CAS Common Chemistry
	1.369 g/cm3 @ 20 °C	CAS Common Chemistry
Boiling Point	112.5 °C	CAS Common Chemistry
Canonical SMILES	N#CC(Cl)Cl	CAS Common Chemistry
InChI	InChI=1S/C2HCl2N/c3-2(4)1-5/h2H	CAS Common Chemistry
InChI Key	InChIKey=STZZWJCGRKXEFF-UHFFFAOYSA-N	CAS Common Chemistry
Name	Dichloroacetonitrile	CAS Common Chemistry
Heavy Atom Count	5	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	23.79 Å²	RDKit
LogP	1.31368	RDKit
	1.3137	RDKit
	1.25	chempirical lib
Molar Refractivity	21.106999999999996 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.5	RDKit
Exact Mass	108.948604392 g/mol	RDKit

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 = 109.94 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.

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