1-Ethynyl-3-Nitrobenzene

CAS: 3034-94-4 | C8H5NO2

2D Structure

Loading 3D structure...

CAS Registry Number

3034-94-4

SMILES

C#Cc1cccc([N+](=O)[O-])c1

InChI Key

JOUOQPWPDONKKS-UHFFFAOYSA-N

InChI

InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	147.13 g/mol	CAS Common Chemistry
	147.133 g/mol	RDKit
Canonical SMILES	O=N(=O)C=1C=CC=C(C#C)C1	CAS Common Chemistry
InChI	InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H	CAS Common Chemistry
InChI Key	InChIKey=JOUOQPWPDONKKS-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	27 °C	CAS Common Chemistry
Name	1-Ethynyl-3-nitrobenzene	CAS Common Chemistry
Heavy Atom Count	11	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	43.14 Å²	RDKit
LogP	1.5761	RDKit
Molar Refractivity	41.03140000000001 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	147.0320284 g/mol	RDKit
Boiling Point	120 °C @ 11 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 C8H5NO2.