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2-Amino-5-tert-butylbenzonitrile - ≥95%, high purity , CAS No.874814-72-9

COA

Grade & Purity:

≥95%

Cas Number: 874814-72-9
Molecular Weight: 174.25
MDL number: MFCD06408810
PubChem CID: 55255069

In stock

Item Number

A768755

Grouped product items
SKU	Size	Availability	Price	Qty
A768755-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$73.90
A768755-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$236.90

Basic Description

Specifications & Purity	≥95%
Storage Temp	Store at 2-8°C,Protected from light,Argon charged
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 Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Phenylpropanes

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Benzonitriles Aniline and substituted anilines Nitriles Primary amines Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Aniline or substituted anilines - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
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	2-amino-5-tert-butylbenzonitrile
INCHI	InChI=1S/C11H14N2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h4-6H,13H2,1-3H3
InChIKey	FUXLXBOWPNXOJZ-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=CC(=C(C=C1)N)C#N
Isomeric SMILES	CC(C)(C)C1=CC(=C(C=C1)N)C#N
PubChem CID	55255069
Molecular Weight	174.25

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	174.240 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	174.116 Da
Monoisotopic Mass	174.116 Da
Topological Polar Surface Area	49.800 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	218.000
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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