Malononitrile

CAS: 109-77-3 · C3H2N2

2D Structure

Loading 3D structure...

CAS Registry Number

109-77-3

SMILES

N#CCC#N

InChI Key

CUONGYYJJVDODC-UHFFFAOYSA-N

InChI

InChI=1S/C3H2N2/c4-2-1-3-5/h1H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	66.06 g/mol	CAS Common Chemistry
	66.063 g/mol	RDKit
Density	1.19 g/cm³	CAS Common Chemistry
	1.1910 g/cm3 @ 20 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Malononitrile	CAS Common Chemistry
Canonical SMILES	N#CCC#N	CAS Common Chemistry
InChI	InChI=1S/C3H2N2/c4-2-1-3-5/h1H2	CAS Common Chemistry
InChI Key	InChIKey=CUONGYYJJVDODC-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	32 °C	CAS Common Chemistry
Name	Malononitrile	CAS Common Chemistry
Heavy Atom Count	5	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	47.58 Å²	RDKit
LogP	0.42366000000000004	RDKit
	0.4237	RDKit
Molar Refractivity	15.843 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3333	RDKit
	0.33	chempirical lib
Exact Mass	66.021798064 g/mol	RDKit
Boiling Point	218-219 °C @ 760 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 = 66.06 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.

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