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Bumetrizole(CAS No. 3896-11-5)

Bumetrizole C17H18ClN3O (cas 3896-11-5) Molecular Structure

3896-11-5 Structure

Identification and Related Records

【Name】
Bumetrizole
【CAS Registry number】
3896-11-5
【Synonyms】
p-Cresol,2-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)- (7CI,8CI)
2-(2-Hydroxy-3-tert-butyl-5-methylphenyl)-5-chloro-2H-benzotriazole
2-(2-Hydroxy-3-tert-butyl-5-methylphenyl)-5-chlorobenzotriazole
2-(2'-Hydroxy-3'-tert-butyl-5'-methylphenyl)-5-chlorobenzotriazole
2-(3-tert-Butyl-2-hydroxy-5-methylphenyl)-5-chloro-2H-benzo-v-triazole
2-(3-tert-Butyl-2-hydroxy-5-methylphenyl)-5-chlorobenzotriazole
2-(3'-tert-Butyl-2'-hydroxy-5'-methylphenyl)-5-chlorobenzotriazole
2-(5-Chloro-2H-benzotriazol-2-yl)-6-(1,1-dimethylethyl)-4-methylphenol
2-[5-Chloro-2H-benzotriazol-2-yl]-4-methyl-6-(tert-butyl)phenol
2-tert-Butyl-6-(5-chloro-2-benzotriazolyl)-4-methylphenol
5-Chloro-2-(2-hydroxy-3-tert-butyl-5-methylphenyl)-2H-benzotriazole
5-Chloro-2-(3-tert-butyl-2-hydroxy-5-methylphenyl)benzotriazole
A-Light
ADKStab LA 36
Cibatex LF
Phenol,2-(5-chloro-2H-benzotriazol-2-yl)-6-(1,1-dimethylethyl)-4-methyl-
【EINECS(EC#)】
223-445-4
【Molecular Formula】
C17H18ClN3O (Products with the same molecular formula)
【Molecular Weight】
315.79732
【Inchi】
InChI=1S/C17H18ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,22H,1-4H3
【InChIKey】
OCWYEMOEOGEQAN-UHFFFAOYSA-N
【Canonical SMILES】
CC1=CC(=C(C(=C1)N2N=C3C=CC(=CC3=N2)Cl)O)C(C)(C)C
【MOL File】
3896-11-5.mol

Chemical and Physical Properties

【Appearance】
Slightly yellowish powder
【Density】
1.26g/cm3
【Melting Point】
144-147℃
【Boiling Point】
460.4 oC at 760 mmHg
【Refractive Index】
1.628
【Flash Point】
232.3 oC
【Water】
Insoluble
【Solubilities】
Insoluble
【Computed Properties】
Molecular Weight:315.79732 [g/mol]
Molecular Formula:C17H18ClN3O
XLogP3-AA:5.6
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:3
Exact Mass:315.11384
MonoIsotopic Mass:315.11384
Topological Polar Surface Area:50.9
Heavy Atom Count:22
Formal Charge:0
Complexity:400
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:3
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:4

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S26;S36

Supplier Location

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