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2170-39-0 molecular structure
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2-(2H-1,2,3-benzotriazol-2-yl)-4-methyl-6-(prop-2-en-1-yl)phenol

ChemBase ID: 151658
Molecular Formular: C16H15N3O
Molecular Mass: 265.3098
Monoisotopic Mass: 265.12151212
SMILES and InChIs

SMILES:
Cc1cc(c(c(c1)n1nc2ccccc2n1)O)CC=C
Canonical SMILES:
C=CCc1cc(C)cc(c1O)n1nc2c(n1)cccc2
InChI:
InChI=1S/C16H15N3O/c1-3-6-12-9-11(2)10-15(16(12)20)19-17-13-7-4-5-8-14(13)18-19/h3-5,7-10,20H,1,6H2,2H3
InChIKey:
YKONWVIRECCMQE-UHFFFAOYSA-N

Cite this record

CBID:151658 http://www.chembase.cn/molecule-151658.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)-4-methyl-6-(prop-2-en-1-yl)phenol
IUPAC Traditional name
2-(1,2,3-benzotriazol-2-yl)-4-methyl-6-(prop-2-en-1-yl)phenol
Synonyms
2-(3-Allyl-2-hydroxy-5-methylphenyl)-2H-benzotriazole
2-Allyl-6-(2H-benzotriazol-2-yl)-p-cresol
2-(2H-Benzotriazol-2-yl)-4-methyl-6-(2-propenyl)phenol
2-(2H-苯并三唑-2-基)-4-甲基-6-(2-丙烯基)苯酚
CAS Number
2170-39-0
MDL Number
MFCD00236141
PubChem SID
24879824
162245808
PubChem CID
735573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
559857 external link Add to cart Please log in.
Data Source Data ID
PubChem 735573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.995401  H Acceptors
H Donor LogD (pH = 5.5) 4.2307615 
LogD (pH = 7.4) 4.2200413  Log P 4.2309 
Molar Refractivity 90.6832 cm3 Polarizability 31.745752 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: insoluble expand Show data source
Melting Point
98-101 °C(lit.) expand Show data source
Density
1.3 g/mL at 25 °C(lit.) expand Show data source
Transition Temperature
transition temp >270 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
99% expand Show data source
Empirical Formula (Hill Notation)
C16H15N3O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 559857 external link
Application
Covalently bondable UV light stabilizer.
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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