2-Furonitrile

CAS: 617-90-3 · C5H3NO

2D Structure

Loading 3D structure...

CAS Registry Number

617-90-3

SMILES

N#Cc1ccco1

InChI Key

YXDXXGXWFJCXEB-UHFFFAOYSA-N

InChI

InChI=1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	93.09 g/mol	CAS Common Chemistry
	93.08499999999998 g/mol	RDKit
	93.085 g/mol	RDKit
Density	1.05 g/cm³	CAS Common Chemistry
	1.04627 g/cm3 @ 20 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/2-Furonitrile	CAS Common Chemistry
Boiling Point	147 °C	CAS Common Chemistry
Canonical SMILES	N#CC=1OC=CC1	CAS Common Chemistry
InChI	InChI=1S/C5H3NO/c6-4-5-2-1-3-7-5/h1-3H	CAS Common Chemistry
InChI Key	InChIKey=YXDXXGXWFJCXEB-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	147 °C @ Solvent: Benzene, Cyclohexane	CAS Common Chemistry
Name	2-Furancarbonitrile	CAS Common Chemistry
Heavy Atom Count	7	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	36.93 Å²	RDKit
LogP	1.15128	RDKit
	1.1513	RDKit
Molar Refractivity	23.423 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	93.021463716 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 = 93.09 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.

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