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3-(3-(2H-Benzo[d][1,2,3]triazol-2-yl)- 5-(tert-butyl)-4-hydroxyphenyl)propanoic acid - ≥97%, high purity , CAS No.84268-36-0

COA

Grade & Purity:

≥97%

Cas Number: 84268-36-0
Molecular Weight: 339.4
PubChem CID: 158619

In stock

Item Number

H304752

Grouped product items
SKU	Size	Availability	Price	Qty
H304752-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$893.90
H304752-5g	5g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$4,022.90

Basic Description

Synonyms	84268-36-0 \| Benzenepropanoic acid, 3-(2H-benzotriazol-2-yl)-5-(1,1-dimethylethyl)-4-hydroxy- \| 3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoic acid \| 3-(3-(2H-benzo[d][1,2,3]triazol-2-yl)-5-(tert-butyl)-4-hydroxyphenyl)propanoic acid \| 3-(3-(benz
Specifications & Purity	≥97%
Storage Temp	Room temperature,Desiccated
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Azoles
    - Subclass Triazoles
      - Level5 Phenyltriazoles
        Level6 Phenyl-1,2,3-triazoles

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azoles
Subclass	Triazoles
Intermediate Tree Nodes	Phenyltriazoles
Direct Parent	Phenyl-1,2,3-triazoles
Alternative Parents	Phenylpropanoic acids Phenylpropanes Benzotriazoles Phenols Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	3-phenylpropanoic-acid - Phenyl-1,2,3-triazole - Benzotriazole - Phenylpropane - Phenol - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-triazole substituted by a phenyl group.
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	3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]propanoic acid
INCHI	InChI=1S/C19H21N3O3/c1-19(2,3)13-10-12(8-9-17(23)24)11-16(18(13)25)22-20-14-6-4-5-7-15(14)21-22/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,24)
InChIKey	OYGYNUPKLMDVHM-UHFFFAOYSA-N
Smiles	CC(C)(C)C1=C(C(=CC(=C1)CCC(=O)O)N2N=C3C=CC=CC3=N2)O
Isomeric SMILES	CC(C)(C)C1=C(C(=CC(=C1)CCC(=O)O)N2N=C3C=CC=CC3=N2)O
Molecular Weight	339.4
Reaxy-Rn	8933160
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8933160&ln=

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

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

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	339.400 g/mol
XLogP3	4.400
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	339.158 Da
Monoisotopic Mass	339.158 Da
Topological Polar Surface Area	88.200 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	465.000
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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