Allyl Iodide

CAS: 556-56-9 · C3H5I

2D Structure

Loading 3D structure...

CAS Registry Number

556-56-9

SMILES

C=CCI

InChI Key

HFEHLDPGIKPNKL-UHFFFAOYSA-N

InChI

InChI=1S/C3H5I/c1-2-3-4/h2H,1,3H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	167.98 g/mol	CAS Common Chemistry
	167.97699999999998 g/mol	RDKit
	167.977 g/mol	RDKit
Wikipedia Url	https://en.wikipedia.org/wiki/Allyl_iodide	CAS Common Chemistry
Boiling Point	103 °C	CAS Common Chemistry
Canonical SMILES	ICC=C	CAS Common Chemistry
InChI	InChI=1S/C3H5I/c1-2-3-4/h2H,1,3H2	CAS Common Chemistry
InChI Key	InChIKey=HFEHLDPGIKPNKL-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-99.3 °C	CAS Common Chemistry
Name	3-Iodo-1-propene	CAS Common Chemistry
Heavy Atom Count	4	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	1	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	1.6074000000000002	RDKit
	1.6074	RDKit
Molar Refractivity	29.083999999999993 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3333	RDKit
	0.33	chempirical lib
Exact Mass	167.94359816 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 = 167.98 g/mol. Edit any field — others recompute live.

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