Iodobenzene

CAS: 591-50-4 · C6H5I

2D Structure

Loading 3D structure...

CAS Registry Number

591-50-4

SMILES

Ic1ccccc1

InChI Key

SNHMUERNLJLMHN-UHFFFAOYSA-N

InChI

InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	204.01 g/mol	CAS Common Chemistry
	204.01000000000002 g/mol	RDKit
Density	1.86 g/cm³	CAS Common Chemistry
	1.86059 g/cm3 @ 40 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Iodobenzene	CAS Common Chemistry
Boiling Point	188.4 °C	CAS Common Chemistry
Canonical SMILES	IC=1C=CC=CC1	CAS Common Chemistry
InChI	InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H	CAS Common Chemistry
InChI Key	InChIKey=SNHMUERNLJLMHN-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-31.3 °C	CAS Common Chemistry
Name	Iodobenzene	CAS Common Chemistry
Heavy Atom Count	7	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	2.2912	RDKit
	2.2	chempirical lib
Molar Refractivity	39.15900000000001 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	203.94359816 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 = 204.01 g/mol; density = 1.860 g/mL. Edit any field — others recompute live.

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