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2-Cyano-3-nitrobenzoic acid - ≥97%, high purity , CAS No.1260834-31-8

COA

Grade & Purity:

≥97%

Cas Number: 1260834-31-8
Molecular Weight: 192.13
PubChem CID: 53417017

In stock

Item Number

C733585

Grouped product items
SKU	Size	Availability	Price
C733585-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$126.90
C733585-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$251.90
C733585-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$620.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Nitrobenzoic acids and derivatives
Alternative Parents	Nitrobenzenes Benzoic acids Nitroaromatic compounds Benzoyl derivatives Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Carboxylic acids Organopnictogen compounds Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Nitrobenzoate - Benzoic acid - Nitrobenzene - Nitroaromatic compound - Benzonitrile - Benzoyl - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
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-cyano-3-nitrobenzoic acid
INCHI	InChI=1S/C8H4N2O4/c9-4-6-5(8(11)12)2-1-3-7(6)10(13)14/h1-3H,(H,11,12)
InChIKey	DFPVVWZPOOLICC-UHFFFAOYSA-N
Smiles	C1=CC(=C(C(=C1)[N+](=O)[O-])C#N)C(=O)O
Isomeric SMILES	C1=CC(=C(C(=C1)[N+](=O)[O-])C#N)C(=O)O
Alternate CAS	1260834-31-8
PubChem CID	53417017
Molecular Weight	192.13

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	192.130 g/mol
XLogP3	0.900
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	192.017 Da
Monoisotopic Mass	192.017 Da
Topological Polar Surface Area	107.000 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	300.000
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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