Benzoic anhydride - ≥98% , CAS No.93-97-0

CAS: 93-97-0 Cat. No.: B104818 Molecular Weight: 226.23 Beilstein Registry Number: 516726 EC Number: 202-291-1

GRADE & PURITY ≥98%

Synonyms

CHEBI:38815 | (PhCO)2O | Benzoic acid, 1,1'-anhydride | Benzoyl benzoate | Benzoic anhydride, Vetec(TM) reagent grade, 89% | phenylcarbonyl benzoate | BENZOIC ANHYDRIDE | Benzoic anhydride, >=95% | 9K7X34FOV2 | AKOS000121027 | AM1224 | NCGC00248845-01 | D

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

CHEBI:38815 | (PhCO)2O | Benzoic acid, 1, 1'-anhydride | Benzoyl benzoate | Benzoic anhydride, Vetec(TM) reagent grade, 89% | phenylcarbonyl benzoate | BENZOIC ANHYDRIDE | Benzoic anhydride, >=95% | 9K7X34FOV2 | AKOS000121027 | AM1224 | NCGC00248845-01 | D

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2
• IUPAC Name: benzoyl benzoate
• InChIKey: CHIHQLCVLOXUJW-UHFFFAOYSA-N
• INCHI: 1S/C14H10O3/c15-13(11-7-3-1-4-8-11)17-14(16)12-9-5-2-6-10-12/h1-10H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2
• WGK Germany: 3
• UN Number: 1479
• Molecular Weight: 226.23
• Beilstein: 516726
• Reaxy-Rn: 516726
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=516726&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Benzoic acids and derivatives Benzoyl derivatives Dicarboxylic acids and derivatives Carboxylic acid anhydrides Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Benzoic acid or derivatives - Benzoyl - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• External Descriptors: acyclic carboxylic anhydride

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

• Solubility: Soluble in alcohol, ether, chloroform, acetone, ethyl acetate, benzene, toluene, glacial acetic acid, acetic anhydride and ethanol. Slightly soluble in benzene and acetone. Insoluble in water.
• Sensitivity: Moisture sensitive;Heat sensitive
• Refractive Index: 1.57665
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 158°C/1mmHg
• Melt Point(°C): 41°C-44°C
• Molecular Weight: 226.230 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 226.063 Da
• Monoisotopic Mass: 226.063 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 245.000
• 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

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