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Cyclohepta-2，4，6-trienecarbonitrile - ≥95%, high purity , CAS No.13612-59-4

COA

Grade & Purity:

≥95%

Cas Number: 13612-59-4
Molecular Weight: 117.15
MDL number: MFCD00191965
PubChem CID: 139516

In stock

Item Number

C768400

Grouped product items
SKU	Size	Availability	Price	Qty
C768400-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$658.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C,Desiccated
Shipped In	Wet ice This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic nitrogen compounds
  - Class Organonitrogen compounds
    - Subclass Organic cyanides

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Organic cyanides
Intermediate Tree Nodes	Not available
Direct Parent	Nitriles
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic homomonocyclic compounds
Substituents	Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Aliphatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	cyclohepta-2,4,6-triene-1-carbonitrile
INCHI	InChI=1S/C8H7N/c9-7-8-5-3-1-2-4-6-8/h1-6,8H
InChIKey	LADCKIXFXIKHQM-UHFFFAOYSA-N
Smiles	C1=CC=CC(C=C1)C#N
Isomeric SMILES	C1=CC=CC(C=C1)C#N
WGK Germany	3
PubChem CID	139516
Molecular Weight	117.15

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Flash Point(°F)	185 °F
Flash Point(°C)	85 °C
Molecular Weight	117.150 g/mol
XLogP3	2.100
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	117.058 Da
Monoisotopic Mass	117.058 Da
Topological Polar Surface Area	23.800 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	196.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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