6-Bromohexanenitrile

CAS: 6621-59-6 · C6H10BrN

2D Structure

Loading 3D structure...

CAS Registry Number

6621-59-6

SMILES

N#CCCCCCBr

InChI Key

PHOSWLARCIBBJZ-UHFFFAOYSA-N

InChI

InChI=1S/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	176.06 g/mol	CAS Common Chemistry
	176.05700000000002 g/mol	RDKit
	176.057 g/mol	RDKit
Density	1.33 g/cm³	CAS Common Chemistry
	1.328 g/cm3 @ 24 °C	CAS Common Chemistry
Canonical SMILES	N#CCCCCCBr	CAS Common Chemistry
InChI	InChI=1S/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2	CAS Common Chemistry
InChI Key	InChIKey=PHOSWLARCIBBJZ-UHFFFAOYSA-N	CAS Common Chemistry
Name	6-Bromohexanenitrile	CAS Common Chemistry
Heavy Atom Count	8	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	23.79 Å²	RDKit
LogP	2.465280000000001	RDKit
	2.4653	RDKit
	2.44	chempirical lib
Molar Refractivity	37.87500000000001 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.8333	RDKit
	0.83	chempirical lib
Exact Mass	174.99966142 g/mol	RDKit
Boiling Point	134.4 °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 = 176.06 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.

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