Nadic anhydrous - ≥99% , CAS No.826-62-0

CAS: 826-62-0 Cat. No.: N105699 Formula: C₉H₈O₃ Molecular Weight: 164.16 Beilstein Registry Number: 150228 EC Number: 212-557-9

GRADE & PURITY ≥99%

Synonyms

4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3a.alpha.,4.beta.,7.beta.,7a.alpha.)- | cis-5-Norbornene-endo-2,3-dicarboxylic anhydride | Nadic Anhydride (NA) | NCGC00254212-01 | 2-Norbornene-5,6-dicarboxylic anhydride | J-501160 | endo,cis-5

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

Bicyclo [2.2.1] hept-5-ene-2,3-dicarboxylic anhydride can react with methylaminomethylpalmitate to form amides of bicyclic [2.2.1] hept-1,2-dicarbonate with one labdanoid substituent.

Specifications

Synonyms

4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-, (3a.alpha.,4.beta.,7.beta.,7a.alpha.)- | cis-5-Norbornene-endo-2,3-dicarboxylic anhydride | Nadic Anhydride (NA) | NCGC00254212-01 | 2-Norbornene-5,6-dicarboxylic anhydride | J-501160 | endo,cis-5

Specifications & Purity

≥99%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

508810991

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508810991

Canonical Smiles

C1C2C=CC1C3C2C(=O)OC3=O

IUPAC Name

4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

InChIKey

KNDQHSIWLOJIGP-UHFFFAOYSA-N

INCHI

1S/C9H8O3/c10-8-6-4-1-2-5(3-4)7(6)9(11)12-8/h1-2,4-7H,3H2

Isomeric SMILES

C1C2C=CC1C3C2C(=O)OC3=O

WGK Germany

3

RTECS

DT5600000

Molecular Weight

164.16

Beilstein

150228

Reaxy-Rn

150228

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=150228&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Dicarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Dicarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Dicarboxylic acids and derivatives
• Alternative Parents: Tetrahydrofurans Carboxylic acid anhydrides Lactones Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
• 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

• Sensitivity: Hygroscopic.
• Melt Point(°C): 158-165°C
• Molecular Weight: 164.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 277.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1