Benzoyl Isocyanate

CAS: 4461-33-0 | C8H5NO2

2D Structure

Loading 3D structure...

CAS Registry Number

4461-33-0

SMILES

O=C=NC(=O)c1ccccc1

InChI Key

LURYMYITPCOQAU-UHFFFAOYSA-N

InChI

InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	147.13 g/mol	CAS Common Chemistry
	147.13299999999998 g/mol	RDKit
	147.133 g/mol	RDKit
Canonical SMILES	O=C=NC(=O)C=1C=CC=CC1	CAS Common Chemistry
InChI	InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H	CAS Common Chemistry
InChI Key	InChIKey=LURYMYITPCOQAU-UHFFFAOYSA-N	CAS Common Chemistry
Name	Benzoyl isocyanate	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	46.5 Å²	RDKit
LogP	1.1626	RDKit
Molar Refractivity	38.89400000000001 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	82-84 °C @ 10 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.