Methyl 4-(3-(dimethylamino)acryloyl)benzoate - ≥95% , CAS No.114431-72-0

CAS: 114431-72-0 Cat. No.: M770911 Molecular Weight: 233.26 PubChem CID: 10561611

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C)C=CC(=O)C1=CC=C(C=C1)C(=O)OC
• IUPAC Name: methyl 4-[(E)-3-(dimethylamino)prop-2-enoyl]benzoate
• InChIKey: LRDCVLADWWVIHL-CMDGGOBGSA-N
• INCHI: 1S/C13H15NO3/c1-14(2)9-8-12(15)10-4-6-11(7-5-10)13(16)17-3/h4-9H,1-3H3/b9-8+
• Isomeric SMILES: CN(C)/C=C/C(=O)C1=CC=C(C=C1)C(=O)OC
• PubChem CID: 10561611
• Molecular Weight: 233.26

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: Benzoyl derivatives Aryl ketones Vinylogous amides Methyl esters Enones Acryloyl compounds Trialkylamines Amino acids and derivatives Enamines Allylamines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Benzoyl - Aryl ketone - Acryloyl-group - Vinylogous amide - Alpha,beta-unsaturated ketone - Methyl ester - Enone - Amino acid or derivatives - Carboxylic acid ester - Tertiary aliphatic amine - Tertiary amine - Ketone - Allylamine - Carboxylic acid derivative - Enamine - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Molecular Weight: 233.260 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 233.105 Da
• Monoisotopic Mass: 233.105 Da
• Topological Polar Surface Area: 46.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 302.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1