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

CAS: 3204-27-1 Cat. No.: D114845 Molecular Weight: 282.25 Beilstein Registry Number: 2163325 EC Number: 221-706-7

GRADE & PURITY Analytical standard

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

Storage

Room temperature

Shipped In

Normal

Specifications

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

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: CC(=O)OC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(C)(C)C
• IUPAC Name: (2-tert-butyl-4,6-dinitrophenyl) acetate
• InChIKey: BMJYKXALMDAIEG-UHFFFAOYSA-N
• 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
• 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=

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

Data sources

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

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 Ų
• 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