Methyl 4-(cyanoacetyl)benzoate - ≥98% , CAS No.69316-08-1

CAS: 69316-08-1 Cat. No.: M123309 Molecular Weight: 203.19 EC Number: 628-939-7

GRADE & PURITY ≥98%

Synonyms

BP-12960 | FT-0628582 | Methyl 4-cyanoacettylbenzoate | AM1145 | Methyl 4-(cyanoacetyl)benzoate | SY110302 | methyl 4-cyanoacetylbenzoate | methyl-4-(cyanoacetyl)benzoate | MFCD00015378 | Methyl 4-(cyanoacetyl)benzoate, 98% | AKOS015890036 | methyl 4-(2-c

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

BP-12960 | FT-0628582 | Methyl 4-cyanoacettylbenzoate | AM1145 | Methyl 4-(cyanoacetyl)benzoate | SY110302 | methyl 4-cyanoacetylbenzoate | methyl-4-(cyanoacetyl)benzoate | MFCD00015378 | Methyl 4-(cyanoacetyl)benzoate, 98% | AKOS015890036 | methyl 4-(2-c

Specifications & Purity

≥98%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC=C(C=C1)C(=O)CC#N
• IUPAC Name: methyl 4-(2-cyanoacetyl)benzoate
• InChIKey: CTZGTFNYYYZXTE-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3/c1-15-11(14)9-4-2-8(3-5-9)10(13)6-7-12/h2-5H,6H2,1H3
• Isomeric SMILES: COC(=O)C1=CC=C(C=C1)C(=O)CC#N
• WGK Germany: 3
• Molecular Weight: 203.19
• Reaxy-Rn: 2375734
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2375734&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Aryl alkyl ketones Methyl esters Nitriles Monocarboxylic acids and derivatives Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Methyl ester - Carboxylic acid ester - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Chemical and Physical Properties

• Melt Point(°C): 171-173°C
• Molecular Weight: 203.190 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 67.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 294.000
• 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