4-Methylbenzoic anhydride - ≥95% , CAS No.13222-85-0

CAS: 13222-85-0 Cat. No.: M190563 Formula: C₁₆H₁₄O₃ Peso molecolare: 254.28 Numero EC: 688-045-8

GRADE & PURITY ≥95%

Synonyms

SY114345 | Benzoic acid, 4-methyl-, 1,1'-anhydride | MFCD00048100 | 4-Methylbenzoic acid anhydride | FT-0636844 | DTXSID40157441 | 4-Methylphenyl anhydride # | 4-methylbenzene-1-carboxylic anhydride | DS-6377 | AC-7054 | p-toluic anhydride | A852319 | AKO

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

SY114345 | Benzoic acid, 4-methyl-, 1,1'-anhydride | MFCD00048100 | 4-Methylbenzoic acid anhydride | FT-0636844 | DTXSID40157441 | 4-Methylphenyl anhydride # | 4-methylbenzene-1-carboxylic anhydride | DS-6377 | AC-7054 | p-toluic anhydride | A852319 | AKO

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

528771451

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771451

Sorrisi canonici

CC1=CC=C(C=C1)C(=O)OC(=O)C2=CC=C(C=C2)C

IUPAC Name

(4-methylbenzoyl) 4-methylbenzoate

InChIKey

BJMLLSSSTGHJJE-UHFFFAOYSA-N

INCHI

1S/C16H14O3/c1-11-3-7-13(8-4-11)15(17)19-16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3

Isomeri SMILES

CC1=CC=C(C=C1)C(=O)OC(=O)C2=CC=C(C=C2)C

Peso molecolare

254.28

Reaxy-Rn

1882086

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1882086&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Benzoic acids and derivatives Benzoyl derivatives Toluenes 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 - Toluene - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: 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: 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

Proprietà chimiche e fisiche

• Peso molecolare: 254.280 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 254.094 Da
• Monoisotopic Mass: 254.094 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 289.000
• 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