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120928-09-8 molecular structure
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4-[2-(4-tert-butylphenyl)ethoxy]quinazoline

ChemBase ID: 157095
Molecular Formular: C20H22N2O
Molecular Mass: 306.40148
Monoisotopic Mass: 306.17321333
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc(cc1)CCOc1c2ccccc2ncn1
Canonical SMILES:
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
InChI:
InChI=1S/C20H22N2O/c1-20(2,3)16-10-8-15(9-11-16)12-13-23-19-17-6-4-5-7-18(17)21-14-22-19/h4-11,14H,12-13H2,1-3H3
InChIKey:
DMYHGDXADUDKCQ-UHFFFAOYSA-N

Cite this record

CBID:157095 http://www.chembase.cn/molecule-157095.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-(4-tert-butylphenyl)ethoxy]quinazoline
IUPAC Traditional name
fenazaquin
Synonyms
Fenazaquin
喹螨醚
CAS Number
120928-09-8
EC Number
410-580-0
MDL Number
MFCD01656049
Beilstein Number
8331263
PubChem SID
162251232
24869759
PubChem CID
86356

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
31635 external link Add to cart Please log in.
Data Source Data ID
PubChem 86356 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4195967  LogD (pH = 7.4) 5.420034 
Log P 5.420039  Molar Refractivity 93.6107 cm3
Polarizability 37.297268 Å3 Polar Surface Area 35.01 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
VA1382000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20-25-50/53 expand Show data source
Safety Statements
37-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H332-H410 expand Show data source
GHS Precautionary statements
P273-P301 + P310-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C20H22N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 31635 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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