Isatoic Anhydride - ≥98%(HPLC)(T) , CAS No.118-48-9

CAS: 118-48-9 Cat. No.: I157688 Formula: C₈H₅NO₃ Molecular Weight: 163.13 Beilstein Registry Number: 27264 EC Number: 204-255-0

GRADE & PURITY ≥98%(HPLC)(T)

Synonyms

ISATOIC ACID ANHYDRIDE [HSDB]|2,4-dioxo-1H-3,1-benzoxazine|ISATOIC ACID ANHYDRIDE|1H-[3,1]benzoxazine-2,4-dione|Isatoic anhydride treated BSA|4H-3,1-Benzoxazine-2,4(1H)-dione|Anthranilic acid N-carboxylic acid anhydride|1,2-dihydro-3,1-benzoxazine-2,4-dione|ISATOIC ACID,ANHYDRIDE|1H-benzo[d][1,3]oxazin-2,4-dione|3,1-Benzoxazine-2,4(1H)-dione|3,1-Benzoxazin-2,4-(1H)-dione|2H-3,1-benzoxazine-2,4-(1H)-dione|2H-3,1-Benzoxazine-2,4(1H)-dione|Anthranilic acid, cyclic anhydride|1H-3,1-benzoxazine-2,4-dione;Isatoic anhydride|2H-3,4(1H)-dione|Benzoic acid, 2-(carboxyamino)-, cyclic anhydride|Isato acid anhydride|2,4-dihydro-1H-3,1-benzoxazine-2,4-dione|2,4-dioxo-1,2-dihydro-4h-3,1-benzoxazine|1h-benzo[d][1,3]oxazine-2,4dione|1H-Benzo[d][1,3]oxazine-2,4-dione|1h-benz(d)(1,3)oxazine-2,4-dione|1H-3,1-benzoxazine-2,4-dione|Anthranilic acid, N-carboxy-, cyclic anhydride|Isatoic anhydride

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

ISATOIC ACID ANHYDRIDE [HSDB] | 2,4-dioxo-1H-3,1-benzoxazine | ISATOIC ACID ANHYDRIDE | 1H-[3,1]benzoxazine-2,4-dione | Isatoic anhydride treated BSA | 4H-3,1-Benzoxazine-2,4(1H)-dione | Anthranilic acid N-carboxylic acid anhydride | 1,2-dihydro-3,1-benzoxazine-2,4-dione | ISATOIC ACID,ANHYDRIDE | 1H-benzo[d][1,3]oxazin-2,4-dione | 3,1-Be Show more

Specifications & Purity

≥98%(HPLC)(T)

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥98%(HPLC)(T)

Names and Identifiers

Pubchem Sid

504751654

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751654

Canonical Smiles

C1=CC=C2C(=C1)C(=O)OC(=O)N2

IUPAC Name

1H-3,1-benzoxazine-2,4-dione

InChIKey

TXJUTRJFNRYTHH-UHFFFAOYSA-N

INCHI

1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)9-8(11)12-7/h1-4H,(H,9,11)

Isomeric SMILES

C1=CC=C2C(=C1)C(=O)OC(=O)N2

RTECS

DM3100000

Molecular Weight

163.13

Beilstein

27264

Reaxy-Rn

136786

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=136786&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzenoids Vinylogous amides Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactone - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 233°C
• Molecular Weight: 163.130 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 163.027 Da
• Monoisotopic Mass: 163.027 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 226.000
• 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

Frequently Asked Questions

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 118-48-9, the molecular formula is C8H5NO3, and the molecular weight is 163.13 g/mol. InChIKey TXJUTRJFNRYTHH-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.