GRADE & PURITY ≥98%

Synonyms

DTXSID10279740 | SY027453 | 1,3-Benzenedicarboxylic acid, 5-chloro-, 1,3-dimethyl ester | CK1105 | 5-chloro-2,4-dimethyl-benzene-1,3-dicarboxylate;Dimethyl 5-Chloroisophthalate | AKOS004903294 | A814458 | FT-0637980 | 1,3-Benzenedicarboxylicacid, 5-chloro

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID10279740 | SY027453 | 1, 3-Benzenedicarboxylic acid, 5-chloro-, 1, 3-dimethyl ester | CK1105 | 5-chloro-2, 4-dimethyl-benzene-1, 3-dicarboxylate;Dimethyl 5-Chloroisophthalate | AKOS004903294 | A814458 | FT-0637980 | 1, 3-Benzenedicarboxylicacid, 5-chloro

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488188750
• Sonrisas canónicas: COC(=O)C1=CC(=CC(=C1)Cl)C(=O)OC
• IUPAC Name: dimethyl 5-chlorobenzene-1,3-dicarboxylate
• InChIKey: CMMPMNSOVLQGMJ-UHFFFAOYSA-N
• INCHI: 1S/C10H9ClO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
• Isómeros SMILES: COC(=O)C1=CC(=CC(=C1)Cl)C(=O)OC
• Peso molecular: 228.63
• Reaxy-Rn: 2116574
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2116574&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase 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
• Clase: 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 3-halobenzoic acids and derivatives Benzoyl derivatives Chlorobenzenes Dicarboxylic acids and derivatives Aryl chlorides Methyl esters Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoyl - Halobenzene - Chlorobenzene - Aryl halide - Aryl chloride - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 78-80
• Peso molecular: 228.630 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 228.019 Da
• Monoisotopic Mass: 228.019 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 230.000
• 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