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

CAS: 485-31-4 Cat. No.: B114675 Formula: C₁₅H₁₈N₂O₆ Molecular Weight: 322.31 Beilstein Registry Number: 2013712 EC Number: 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

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 |

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C)C
• WGK Germany: 3
• RTECS: GQ5600000
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 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
    • 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 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

Chemical and Physical Properties

• Melt Point(°C): 65-69°C
• Molecular Weight: 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

Frequently Asked Questions

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

How should this product be stored?

Store at room temperature.

What does analytical standard mean?

analytical standard is a defined analytical purity tier suitable for quantitative analytical methods. It specifies a minimum assay percentage, controlled limits on common impurities (water, heavy metals, residue on ignition), and lot-to-lot consistency. analytical standard is one of several purity tiers — choose based on the sensitivity and regulatory requirements of your method.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 485-31-4, the molecular formula is C15H18N2O6, and the molecular weight is 322.31 g/mol. InChIKey ZRDUSMYWDRPZRM-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.