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2-(2H-Benzotriazol-2-yl)-4-methyl-6-(2-propenyl)phenol - 98%, high purity , CAS No.2170-39-0
Basic Description
Synonyms
YKONWVIRECC | DTXSID70352806 | SCHEMBL285279 | Oprea1_444866 | 2-(benzotriazol-2-yl)-4-methyl-6-prop-2-enylphenol | 2-allyl-6-benzotriazol-2-yl-4-methyl-phenol
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Triazoles
Intermediate Tree Nodes
Phenyltriazoles
Direct Parent
Phenyl-1,2,3-triazoles
Alternative Parents
Benzotriazoles Para cresols Toluenes Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phenyl-1,2,3-triazole - Benzotriazole - P-cresol - Phenol - Toluene - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen 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
Data sources
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.
Names and Identifiers
Pubchem Sid
504760022
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504760022
IUPAC Name
2-(benzotriazol-2-yl)-4-methyl-6-prop-2-enylphenol
INCHI
InChI=1S/C16H15N3O/c1-3-6-12-9-11(2)10-15(16(12)20)19-17-13-7-4-5-8-14(13)18-19/h3-5,7-10,20H,1,6H2,2H3
InChIKey
YKONWVIRECCMQE-UHFFFAOYSA-N
Smiles
CC1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC=C
Isomeric SMILES
CC1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC=C
Molecular Weight
265.32
Reaxy-Rn
537844
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=537844&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in Toluene
Melt Point(°C)
100 °C
Molecular Weight
265.310 g/mol
XLogP3
5.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
3
Exact Mass
265.122 Da
Monoisotopic Mass
265.122 Da
Topological Polar Surface Area
50.900 Ų
Heavy Atom Count
20
Formal Charge
0
Complexity
335.000
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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B2426984