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2813-95-8 molecular structure
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2-(butan-2-yl)-4,6-dinitrophenyl acetate

ChemBase ID: 157066
Molecular Formular: C12H14N2O6
Molecular Mass: 282.24936
Monoisotopic Mass: 282.08518618
SMILES and InChIs

SMILES:
CCC(C)c1cc(cc(c1OC(=O)C)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:
CCC(c1cc(cc(c1OC(=O)C)[N+](=O)[O-])[N+](=O)[O-])C
InChI:
InChI=1S/C12H14N2O6/c1-4-7(2)10-5-9(13(16)17)6-11(14(18)19)12(10)20-8(3)15/h5-7H,4H2,1-3H3
InChIKey:
RDJTWDKSYLLHRW-UHFFFAOYSA-N

Cite this record

CBID:157066 http://www.chembase.cn/molecule-157066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(butan-2-yl)-4,6-dinitrophenyl acetate
IUPAC Traditional name
dinoseb acetate
Synonyms
2-sec-Butyl-4,6-dinitrophenyl acetate
Dinoseb acetate
2-仲丁基-4,6-二硝基苯基乙酸酯
地乐酯
CAS Number
2813-95-8
EC Number
220-560-1
MDL Number
MFCD00055424
Beilstein Number
2337708
PubChem SID
162251203
24862875
PubChem CID
17776

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
31281 external link Add to cart Please log in.
Data Source Data ID
PubChem 17776 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.150053  LogD (pH = 7.4) 3.150053 
Log P 3.150053  Molar Refractivity 70.6316 cm3
Polarizability 25.945992 Å3 Polar Surface Area 117.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>100 °C expand Show data source
>212 °F expand Show data source
RTECS
AF7140000 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
61-24/25-36-44-50/53-62 expand Show data source
Safety Statements
53-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H311-H319-H360Df-H410 expand Show data source
GHS Precautionary statements
P201-P273-P280-P301 + P310-P305 + P351 + P338-P308 + P313 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
Supplemental Hazard Statements
Risk of explosion if heated under confinement. expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C12H14N2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 31281 external link
Caution
Restricted to professional users. Attention - Avoid exposure - obtain special instructions before use.
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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