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40601-76-1 molecular structure
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tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

ChemBase ID: 147297
Molecular Formular: C42H57N3O6
Molecular Mass: 699.91848
Monoisotopic Mass: 699.42473656
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1Cn1c(=O)n(c(=O)n(c1=O)Cc1c(cc(c(c1C)O)C(C)(C)C)C)Cc1c(cc(c(c1C)O)C(C)(C)C)C)C)O)C(C)(C)C
Canonical SMILES:
Cc1cc(c(c(c1Cn1c(=O)n(Cc2c(C)cc(c(c2C)O)C(C)(C)C)c(=O)n(c1=O)Cc1c(C)cc(c(c1C)O)C(C)(C)C)C)O)C(C)(C)C
InChI:
InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3
InChIKey:
XYXJKPCGSGVSBO-UHFFFAOYSA-N

Cite this record

CBID:147297 http://www.chembase.cn/molecule-147297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
IUPAC Traditional name
tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
Synonyms
Tris(4-tert-butyl-3-hydroxy-2,6-dimethylbenzyl) isocyanurate
三(4-叔丁基-3-羟基-2,6-二甲基苄基)异氰尿酸酯
CAS Number
40601-76-1
EC Number
254-996-9
MDL Number
MFCD01026105
PubChem SID
24865849
162241487
PubChem CID
93221

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
413224 external link Add to cart Please log in.
Data Source Data ID
PubChem 93221 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.294115  H Acceptors
H Donor LogD (pH = 5.5) 11.61463 
LogD (pH = 7.4) 11.614086  Log P 11.614637 
Molar Refractivity 205.4433 cm3 Polarizability 77.71835 Å3
Polar Surface Area 121.62 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
163-165 °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
97% expand Show data source
Empirical Formula (Hill Notation)
C42H57N3O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 413224 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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