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Dinoterb acetate - analytical standard, high purity , CAS No.3204-27-1

COA

Grade & Purity:

analytical standard

Cas Number: 3204-27-1
Molecular Weight: 282.25
Beilstein Registry Number: 2163325
EC Number: 221-706-7
MDL number: MFCD00129667
PubChem CID: 76666

In stock

Item Number

D114845

Grouped product items
SKU	Size	Availability	Price	Qty
D114845-250mg	250mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$307.90

Basic Description

Synonyms	EINECS 221-706-7 \| P-1108 \| Dinoterb acetate [ISO] \| DTXSID50185856 \| Q27283988 \| Dinoterb acetate, PESTANAL(R), analytical standard \| 2-tert-Butyl-4,6-dinitro-phenol acetate \| SCHEMBL159495 \| 2-tert-Butyl-4,6-dinitrophenyl acetate \| J-018613 \| BMJYKXALMD
Specifications & Purity	analytical standard
Shipped In	Normal
Grade	analytical standard

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenol esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol esters
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol esters
Alternative Parents	Phenylpropanes Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Carboxylic acid esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenol ester - Nitrobenzene - Phenylpropane - Phenoxy compound - Nitroaromatic compound - Monocyclic benzene moiety - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic 1,3-dipolar compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(2-tert-butyl-4,6-dinitrophenyl) acetate
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
Smiles	CC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C
Isomeric SMILES	CC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C
WGK Germany	3
RTECS	SK0175000
UN Number	2811
Molecular Weight	282.25
Beilstein	2163325
Reaxy-Rn	2163325
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2163325&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Flash Point(°F)	>100 °C
Flash Point(°C)	>100°C
Molecular Weight	282.250 g/mol
XLogP3	3.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Exact Mass	282.085 Da
Monoisotopic Mass	282.085 Da
Topological Polar Surface Area	118.000 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	406.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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