Binapacryl - analytical standard , CAS No.485-31-4

CAS: 485-31-4 Cat. No.: B114675 Formule: C₁₅H₁₈N₂O₆ Poids moléculaire: 322.31 Beilstein Registry Number: 2013712 Numéro CE: 207-612-9

GRADE & PURITY Analytical standard

Synonyms

BINAPACRYL|485-31-4|Endosan|Dinapacryl|Acricid|Dapacryl|Morocide|Morrocid|Ambox|Dinoseb methacrylate|Niagara 9044|HOE 2784 OA|Dinoseb, 3,3-dimethylacryl ester|2-(1-Methylpropyl)-4,6-dinitrophenyl 3-methyl-2-butenoate|FMC 9044|HOE 2784|NIA 9044|ENT 25,793|

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonymes

BINAPACRYL | 485-31-4 | Endosan | Dinapacryl | Acricid | Dapacryl | Morocide | Morrocid | Ambox | Dinoseb methacrylate | Niagara 9044 | HOE 2784 OA | Dinoseb, 3,3-dimethylacryl ester | 2-(1-Methylpropyl)-4,6-dinitrophenyl 3-methyl-2-butenoate | FMC 9044 | HOE 2784 | NIA 9044 | ENT 25,793 |

Spécifications et pureté

analytical standard

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

Étalon d'analyse

Noms et identifiants

• Sourires canoniques: CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C
• IUPAC Name: (2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate
• InChIKey: ZRDUSMYWDRPZRM-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3
• Isomères SMILES: CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C
• WGK Allemagne: 3
• RTECS: GQ5600000
• Numéro ONU: 2811
• Groupe d'emballage: III
• Poids moléculaire: 322.31
• Beilstein: 2013712
• Reaxy-Rn: 2013712
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2013712&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenylpropanes Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Fatty acid esters Enoate 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 - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - 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: Acaricides

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

Propriétés chimiques et physiques

• Point de fusion (°C): 65-69°C
• Poids moléculaire: 322.310 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 322.116 Da
• Monoisotopic Mass: 322.116 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 489.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1