Chlorocycloheptane

CAS: 2453-46-5 · C7H13Cl

2D Structure

Loading 3D structure...

CAS Registry Number

2453-46-5

SMILES

ClC1CCCCCC1

InChI Key

KMJSGLZXFNSANB-UHFFFAOYSA-N

InChI

InChI=1S/C7H13Cl/c8-7-5-3-1-2-4-6-7/h7H,1-6H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	132.63 g/mol	CAS Common Chemistry
	132.63400000000001 g/mol	RDKit
	132.634 g/mol	RDKit
	132.631 g/mol	chempirical lib
Canonical SMILES	ClC1CCCCCC1	CAS Common Chemistry
InChI	InChI=1S/C7H13Cl/c8-7-5-3-1-2-4-6-7/h7H,1-6H2	CAS Common Chemistry
InChI Key	InChIKey=KMJSGLZXFNSANB-UHFFFAOYSA-N	CAS Common Chemistry
Name	Chlorocycloheptane	CAS Common Chemistry
Heavy Atom Count	8	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	2.9480000000000013	RDKit
	2.948	RDKit
Molar Refractivity	37.343 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	1.0	RDKit
Exact Mass	132.070578096 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 = 132.63 g/mol. Edit any field — others recompute live.

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