Propargyl Chloride

CAS: 624-65-7 · C3H3Cl

2D Structure

Loading 3D structure...

CAS Registry Number

624-65-7

SMILES

C#CCCl

InChI Key

LJZPPWWHKPGCHS-UHFFFAOYSA-N

InChI

InChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	74.51 g/mol	CAS Common Chemistry
	74.50999999999999 g/mol	RDKit
	74.507 g/mol	chempirical lib
Density	1.02 g/cm³	CAS Common Chemistry
	1.0239 g/cm3 @ 25 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Propargyl_chloride	CAS Common Chemistry
Boiling Point	58 °C	CAS Common Chemistry
Canonical SMILES	ClCC#C	CAS Common Chemistry
InChI	InChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2	CAS Common Chemistry
InChI Key	InChIKey=LJZPPWWHKPGCHS-UHFFFAOYSA-N	CAS Common Chemistry
Name	3-Chloro-1-propyne	CAS Common Chemistry
Heavy Atom Count	4	RDKit
Hydrogen Bond Acceptors	0	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	0.0 Å²	RDKit
LogP	0.8584	RDKit
Molar Refractivity	19.552999999999994 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3333	RDKit
	0.33	chempirical lib
Exact Mass	73.992327776 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 = 74.51 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.

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