CAS No.54714-50-0,HEXAMETHYLENEIMINOACETONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	54714-50-0
Name:	HEXAMETHYLENEIMINOACETONITRILE
Article Data:	7

Formula:	C₈H₁₄N₂
Molecular Weight:	138.213
Synonyms:	(1-Azepanyl)acetonitrile;Hexamethyleneiminoacetonitrile;NSC 74468;Azepan-1-ylacetonitrile;1-Azepanylacetonitrile;
EINECS:	259-302-8
Density:	0.945 g/cm³
Boiling Point:	224.3 °C at 760 mmHg
Flash Point:	84.2 °C
Appearance:	Clear colorless to brown liquid
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	24/25
PSA:	27.03000
LogP:	1.32388

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Specification

The 1H-Azepine-1-acetonitrile,hexahydro-, with the CAS registry number 54714-50-0, is also known as 1-Azepanylacetonitrile. Its EINECS number is 259-302-8. This chemical's molecular formula is C₈H₁₄N₂ and molecular weight is 138.21. What's more, its systematic name is azepan-1-ylacetonitrile. It should be sealed and stored in a cool and dry place.

Physical properties of 1H-Azepine-1-acetonitrile,hexahydro- are: (1)ACD/LogP: 1.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.36; (5)ACD/BCF (pH 5.5): 3.6; (6)ACD/BCF (pH 7.4): 6.35; (7)ACD/KOC (pH 5.5): 73.85; (8)ACD/KOC (pH 7.4): 130.34; (9)#H bond acceptors: 2 ; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 27.03 Å²; (13)Index of Refraction: 1.465; (14)Molar Refractivity: 40.47 cm³; (15)Molar Volume: 146.2 cm³; (16)Polarizability: 16.04×10^-24cm³; (17)Surface Tension: 35.3 dyne/cm; (18)Density: 0.945 g/cm³; (19)Flash Point: 84.2 °C; (20)Enthalpy of Vaporization: 46.08 kJ/mol; (21)Boiling Point: 224.3 °C at 760 mmHg; (22)Vapour Pressure: 0.092 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. When using it, you must avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCN1CCCCCC1
(2)InChI: InChI=1S/C8H14N2/c9-5-8-10-6-3-1-2-4-7-10/h1-4,6-8H2
(3)InChIKey: OHKGIEVCPHMZKY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	18mg/kg (18mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07820.