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3864-99-1 molecular structure
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2,4-di-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)phenol

ChemBase ID: 146085
Molecular Formular: C20H24ClN3O
Molecular Mass: 357.87706
Monoisotopic Mass: 357.16079008
SMILES and InChIs

SMILES:
CC(C)(C)c1cc(c(c(c1)n1nc2ccc(cc2n1)Cl)O)C(C)(C)C
Canonical SMILES:
Clc1ccc2c(c1)nn(n2)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C
InChI:
InChI=1S/C20H24ClN3O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,1-6H3
InChIKey:
UWSMKYBKUPAEJQ-UHFFFAOYSA-N

Cite this record

CBID:146085 http://www.chembase.cn/molecule-146085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-di-tert-butyl-6-(5-chloro-2H-1,2,3-benzotriazol-2-yl)phenol
IUPAC Traditional name
2,4-di-tert-butyl-6-(5-chloro-1,2,3-benzotriazol-2-yl)phenol
Synonyms
2,4-Di-tert-butyl-6-(5-chloro-2H-benzo[d][1,2,3]triazol-2-yl)phenol
2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol
2,4-二-叔丁基-6-(5-氯-2H-苯并三唑-2-基)苯酚
CAS Number
3864-99-1
EC Number
223-383-8
MDL Number
MFCD00059706
PubChem SID
24866488
162240284
PubChem CID
77470

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 77470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.20078  H Acceptors
H Donor LogD (pH = 5.5) 6.491391 
LogD (pH = 7.4) 6.490715  Log P 6.4914 
Molar Refractivity 113.4913 cm3 Polarizability 41.098904 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-153 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C20H24ClN3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 423327 external link
Application
UV absorber
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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