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125304-04-3 molecular structure
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2-(2H-1,2,3-benzotriazol-2-yl)-6-dodecyl-4-methylphenol

ChemBase ID: 151353
Molecular Formular: C25H35N3O
Molecular Mass: 393.5649
Monoisotopic Mass: 393.27801276
SMILES and InChIs

SMILES:
CCCCCCCCCCCCc1cc(cc(c1O)n1nc2ccccc2n1)C
Canonical SMILES:
CCCCCCCCCCCCc1cc(C)cc(c1O)n1nc2c(n1)cccc2
InChI:
InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-12-15-21-18-20(2)19-24(25(21)29)28-26-22-16-13-14-17-23(22)27-28/h13-14,16-19,29H,3-12,15H2,1-2H3
InChIKey:
VQMHSKWEJGIXGA-UHFFFAOYSA-N

Cite this record

CBID:151353 http://www.chembase.cn/molecule-151353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2H-1,2,3-benzotriazol-2-yl)-6-dodecyl-4-methylphenol
IUPAC Traditional name
2-(1,2,3-benzotriazol-2-yl)-6-dodecyl-4-methylphenol
Synonyms
2-(2H-Benzotriazol-2-yl)-6-dodecyl-4-methylphenol
2-(2H-苯并三唑-2-基)-6-十二烷基-4-甲酚
CAS Number
125304-04-3
MDL Number
MFCD00134704
PubChem SID
162245507
24878102
PubChem CID
86375

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
535788 external link Add to cart Please log in.
Data Source Data ID
PubChem 86375 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.967903  H Acceptors
H Donor LogD (pH = 5.5) 8.012685 
LogD (pH = 7.4) 8.01153  Log P 8.0127 
Molar Refractivity 132.0481 cm3 Polarizability 48.521816 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
acetone, chloroform, ethyl acetate, n-hexane, methylene chloride, and toluene: soluble50 wt. % at 20 °C expand Show data source
H2O: insoluble <0.01 ppm at 20 °C expand Show data source
Melting Point
>350 °C(lit.) expand Show data source
Flash Point
112 °C expand Show data source
233.6 °F expand Show data source
Density
0.911 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.574(lit.) expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3082 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
51/53 expand Show data source
Safety Statements
61 expand Show data source
GHS Pictograms
GHS09 expand Show data source
GHS Hazard statements
H411 expand Show data source
GHS Precautionary statements
P273 expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Empirical Formula (Hill Notation)
C25H35N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 535788 external link
Application
Low volatile liquid benzotriazole UV light absorber/stabilizer.Imparts outstanding light stability and protection efficiency without imparting any yellowness to the protected substrate.
Packaging
100 g in poly bottle
Physical form
Dodecyl chain is branched and linear.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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