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2-Bromo-5-cyanobenzoic acid - ≥97%, high purity , CAS No.845616-12-8

COA

Grade & Purity:

≥97%

Cas Number: 845616-12-8
Molecular Weight: 226.03
PubChem CID: 53256761

In stock

Item Number

B733311

Grouped product items
SKU	Size	Availability	Price
B733311-50mg	50mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$80.90
B733311-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$99.90
B733311-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$169.90
B733311-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$455.90

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Halobenzoic acids and derivatives
Direct Parent	Halobenzoic acids
Alternative Parents	2-halobenzoic acids Benzoic acids Benzoyl derivatives Benzonitriles 1-carboxy-2-haloaromatic compounds Bromobenzenes Aryl bromides Vinylogous halides Nitriles Organopnictogen compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	2-halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzonitrile - Benzoyl - 1-carboxy-2-haloaromatic compound - Bromobenzene - Halobenzene - Aryl halide - Aryl bromide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Carbonitrile - Nitrile - Organic oxide - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
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-bromo-5-cyanobenzoic acid
INCHI	InChI=1S/C8H4BrNO2/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-3H,(H,11,12)
InChIKey	LFMSICZVBGWOIA-UHFFFAOYSA-N
Smiles	C1=CC(=C(C=C1C#N)C(=O)O)Br
Isomeric SMILES	C1=CC(=C(C=C1C#N)C(=O)O)Br
PubChem CID	53256761
Molecular Weight	226.03

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	226.030 g/mol
XLogP3	2.800
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	224.943 Da
Monoisotopic Mass	224.943 Da
Topological Polar Surface Area	61.100 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	232.000
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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