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2-Amino-5-cyano-3-methylbenzoic acid - ≥95%, high purity , CAS No.871239-18-8

COA

Grade & Purity:

≥95%

Cas Number: 871239-18-8
EC Number: 937-434-3
PubChem CID: 25156987

In stock

Item Number

A731493

Grouped product items
SKU	Size	Availability	Price	Qty
A731493-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$910.90
A731493-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,841.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives
      - Level5 Aminobenzoic acids and derivatives
        Level6 Aminobenzoic acids

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Aminobenzoic acids and derivatives
Direct Parent	Aminobenzoic acids
Alternative Parents	Benzoic acids Benzoyl derivatives Benzonitriles Aniline and substituted anilines Aminotoluenes Vinylogous amides Amino acids Nitriles Carboxylic acids Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Aminobenzoic acid - Benzoic acid - Benzonitrile - Benzoyl - Aminotoluene - Aniline or substituted anilines - Toluene - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Amine - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene 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-cyano-3-methylbenzoic acid
INCHI	InChI=1S/C9H8N2O2/c1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2-3H,11H2,1H3,(H,12,13)
InChIKey	FYPIIMYXBCWBPQ-UHFFFAOYSA-N
Smiles	CC1=CC(=CC(=C1N)C(=O)O)C#N
Isomeric SMILES	CC1=CC(=CC(=C1N)C(=O)O)C#N
Alternate CAS	871239-18-8
PubChem CID	25156987

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	176.170 g/mol
XLogP3	1.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	176.059 Da
Monoisotopic Mass	176.059 Da
Topological Polar Surface Area	87.100 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	256.000
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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