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3204-27-1 molecular structure
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2-tert-butyl-4,6-dinitrophenyl acetate

ChemBase ID: 158169
Molecular Formular: C12H14N2O6
Molecular Mass: 282.24936
Monoisotopic Mass: 282.08518618
SMILES and InChIs

SMILES:
CC(=O)Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C
Canonical SMILES:
CC(=O)Oc1c(cc(cc1C(C)(C)C)[N+](=O)[O-])[N+](=O)[O-]
InChI:
InChI=1S/C12H14N2O6/c1-7(15)20-11-9(12(2,3)4)5-8(13(16)17)6-10(11)14(18)19/h5-6H,1-4H3
InChIKey:
BMJYKXALMDAIEG-UHFFFAOYSA-N

Cite this record

CBID:158169 http://www.chembase.cn/molecule-158169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-tert-butyl-4,6-dinitrophenyl acetate
IUPAC Traditional name
2-tert-butyl-4,6-dinitrophenyl acetate
Synonyms
Dinoterb acetate
特乐酯
CAS Number
3204-27-1
EC Number
221-706-7
MDL Number
MFCD00129667
Beilstein Number
2163325
PubChem SID
162252305
24861153
PubChem CID
76666

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
34337 external link Add to cart Please log in.
Data Source Data ID
PubChem 76666 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0055315  LogD (pH = 7.4) 3.0055315 
Log P 3.0055315  Molar Refractivity 70.5057 cm3
Polarizability 25.94542 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
SK0175000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly 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
61-24-28-50/53 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
H300-H311-H360D-H410 expand Show data source
GHS Precautionary statements
P201-P264-P273-P280-P301 + P310-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (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)
C12H14N2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 34337 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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