2-Methylbenzoselenazole

CAS: 2818-88-4 · C8H7NSe

2D Structure

Loading 3D structure...

CAS Registry Number

2818-88-4

SMILES

Cc1nc2ccccc2[se]1

InChI Key

VYFYELQQECQPHU-UHFFFAOYSA-N

InChI

InChI=1S/C8H7NSe/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Canonical SMILES	N=1C=2C=CC=CC2[Se]C1C	CAS Common Chemistry
InChI	InChI=1S/C8H7NSe/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3	CAS Common Chemistry
InChI Key	InChIKey=VYFYELQQECQPHU-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	32-33 °C	CAS Common Chemistry
Name	2-Methylbenzoselenazole	CAS Common Chemistry
Molecular Mass	196.11099999999993 g/mol	RDKit
	196.974370524 g/mol	RDKit
	196.111 g/mol	RDKit
Heavy Atom Count	10	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	12.89 Å²	RDKit
	12.36 Å²	chempirical lib
LogP	1.60022	RDKit
	1.6002	RDKit
Molar Refractivity	43.420000000000016 cm³/mol	RDKit
Ring Count	2	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.125	RDKit
	0.12	chempirical lib
Exact Mass	196.11 g/mol	CAS Common Chemistry
Boiling Point	140 °C @ 51 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 = 196.11 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)