7-Chloroheptanenitrile

CAS: 22819-91-6 · C7H12ClN

2D Structure

Loading 3D structure...

CAS Registry Number

22819-91-6

SMILES

N#CCCCCCCCl

InChI Key

FXBITRHTKQZLRX-UHFFFAOYSA-N

InChI

InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	145.63 g/mol	CAS Common Chemistry
	145.633 g/mol	RDKit
Density	1.00 g/cm³	CAS Common Chemistry
	1.003 g/cm3 @ 20.5 °C	CAS Common Chemistry
Canonical SMILES	N#CCCCCCCCl	CAS Common Chemistry
InChI	InChI=1S/C7H12ClN/c8-6-4-2-1-3-5-7-9/h1-6H2	CAS Common Chemistry
InChI Key	InChIKey=FXBITRHTKQZLRX-UHFFFAOYSA-N	CAS Common Chemistry
Name	7-Chloroheptanenitrile	CAS Common Chemistry
Heavy Atom Count	9	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	23.79 Å²	RDKit
LogP	2.699280000000001	RDKit
	2.6993	RDKit
	2.64	chempirical lib
Molar Refractivity	39.41800000000001 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.8571	RDKit
	0.86	chempirical lib
Exact Mass	145.065827064 g/mol	RDKit
Boiling Point	131-132 °C @ 15 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 = 145.63 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.

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