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96478-09-0 molecular structure
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2-[3-(2H-1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate

ChemBase ID: 139962
Molecular Formular: C18H17N3O3
Molecular Mass: 323.34588
Monoisotopic Mass: 323.12699142
SMILES and InChIs

SMILES:
CC(=C)C(=O)OCCc1ccc(c(c1)n1nc2ccccc2n1)O
Canonical SMILES:
CC(=C)C(=O)OCCc1ccc(c(c1)n1nc2c(n1)cccc2)O
InChI:
InChI=1S/C18H17N3O3/c1-12(2)18(23)24-10-9-13-7-8-17(22)16(11-13)21-19-14-5-3-4-6-15(14)20-21/h3-8,11,22H,1,9-10H2,2H3
InChIKey:
VCYCUECVHJJFIQ-UHFFFAOYSA-N

Cite this record

CBID:139962 http://www.chembase.cn/molecule-139962.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(2H-1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
IUPAC Traditional name
2-[3-(1,2,3-benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
Synonyms
2-[3-(2H-Benzotriazol-2-yl)-4-hydroxyphenyl]ethyl methacrylate
2-[3-(2H-苯并三唑-2-基)-4-羟基苯基]甲基丙烯酸乙酯
CAS Number
96478-09-0
MDL Number
MFCD01080772
PubChem SID
24865865
162234208
PubChem CID
726893

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
413437 external link Add to cart Please log in.
Data Source Data ID
PubChem 726893 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.797554  H Acceptors
H Donor LogD (pH = 5.5) 4.2945814 
LogD (pH = 7.4) 4.277797  Log P 4.2948 
Molar Refractivity 101.0819 cm3 Polarizability 36.215424 Å3
Polar Surface Area 77.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96-98 °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
nwg expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 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
99% expand Show data source
Empirical Formula (Hill Notation)
C18H17N3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 413437 external link
Application
Copolymerizable free radical stabilizer
Packaging
100, 500 g in poly bottle
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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