1,3-Benzenedicarboxylic acid, 5-isothiocyanato-, 1,3-dimethyl ester , CAS No.72076-50-7

CAS: 72076-50-7 Cat. No.: B1058277 Molecular Weight: 251.26 PubChem CID: 613375

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)N=C=S)C(=O)OC
• IUPAC Name: dimethyl 5-isothiocyanatobenzene-1,3-dicarboxylate
• InChIKey: SEFVBTNZOHDLLS-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO4S/c1-15-10(13)7-3-8(11(14)16-2)5-9(4-7)12-6-17/h3-5H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)N=C=S)C(=O)OC
• PubChem CID: 613375
• Molecular Weight: 251.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Phthalic acid and derivatives
          • Level6 Phthalate esters
            • Level7 m-Phthalate esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Phthalic acid and derivatives - Phthalate esters
• Direct Parent: m-Phthalate esters
• Alternative Parents: M-phthalic acid and derivatives Benzoic acid esters Benzoyl derivatives Dicarboxylic acids and derivatives Methyl esters Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Benzoyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Isothiocyanate - Carboxylic acid derivative - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-phthalate esters. These are ester derivatives of m-phthalic acids, which are based on a benzene 1,3-dicarboxylic acid skeleton.
• 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: 251.260 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 251.025 Da
• Monoisotopic Mass: 251.025 Da
• Topological Polar Surface Area: 97.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 327.000
• 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