2-Cyanoethyl Acrylate

CAS: 106-71-8 | C6H7NO2

2D Structure

Loading 3D structure...

CAS Registry Number

106-71-8

SMILES

C=CC(=O)OCCC#N

InChI Key

AEPWOCLBLLCOGZ-UHFFFAOYSA-N

InChI

InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	125.13 g/mol	CAS Common Chemistry
	125.127 g/mol	RDKit
Density	2.07 g/cm³	CAS Common Chemistry
	2.069 g/cm3	CAS Common Chemistry
Canonical SMILES	N#CCCOC(=O)C=C	CAS Common Chemistry
InChI	InChI=1S/C6H7NO2/c1-2-6(8)9-5-3-4-7/h2H,1,3,5H2	CAS Common Chemistry
InChI Key	InChIKey=AEPWOCLBLLCOGZ-UHFFFAOYSA-N	CAS Common Chemistry
Name	2-Cyanoethyl acrylate	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	50.09 Å²	RDKit
LogP	0.62928	RDKit
	0.6293	RDKit
Molar Refractivity	31.385999999999992 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3333	RDKit
	0.33	chempirical lib
Exact Mass	125.047678464 g/mol	RDKit
Boiling Point	108 °C @ 12 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.

Other compounds with formula C6H7NO2.