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5-Bromo-2-hydroxy-3-methylbenzonitrile - ≥95%, high purity , CAS No.913191-20-5

COA

Grade & Purity:

≥95%

Cas Number: 913191-20-5
Molecular Weight: 212.05
PubChem CID: 45156502

In stock

Item Number

B732480

Grouped product items
SKU	Size	Availability	Price
B732480-100mg	100mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$33.90
B732480-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$63.90
B732480-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$161.90
B732480-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$576.90
B732480-10g	10g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,153.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenols
    - Subclass Cresols

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenols
Subclass	Cresols
Intermediate Tree Nodes	Not available
Direct Parent	Ortho cresols
Alternative Parents	P-bromophenols Benzonitriles Toluenes Bromobenzenes Aryl bromides Nitriles Organooxygen compounds Organobromides Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzonitrile - 4-halophenol - O-cresol - 4-bromophenol - Bromobenzene - Halobenzene - Toluene - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Nitrile - Carbonitrile - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen 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 ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively.
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	5-bromo-2-hydroxy-3-methylbenzonitrile
INCHI	InChI=1S/C8H6BrNO/c1-5-2-7(9)3-6(4-10)8(5)11/h2-3,11H,1H3
InChIKey	TWYOQUWFJTZSDH-UHFFFAOYSA-N
Smiles	CC1=CC(=CC(=C1O)C#N)Br
Isomeric SMILES	CC1=CC(=CC(=C1O)C#N)Br
PubChem CID	45156502
Molecular Weight	212.05

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	212.040 g/mol
XLogP3	2.000
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	210.963 Da
Monoisotopic Mass	210.963 Da
Topological Polar Surface Area	44.000 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	186.000
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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