Diethyl 2,5-Dibromoterephthalate - ≥98%(GC) , CAS No.18013-97-3

CAS: 18013-97-3 Cat. No.: D154132 Peso molecular: 380.03 Beilstein Registry Number: 9(2)614

GRADE & PURITY ≥98%(GC)

Synonyms

FT-0659061 | DS-18317 | A812520 | diethyl 2,5-bis(bromanyl)benzene-1,4-dicarboxylate | C12H12Br2O4 | 1,4-diethyl 2,5-dibromobenzene-1,4-dicarboxylate | 1,4-Benzenedicarboxylic acid, 2,5-dibromo-, 1,4-diethyl ester | Diethyl 2,5-dibromobenzene-1,4-dicarbox

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

FT-0659061 | DS-18317 | A812520 | diethyl 2, 5-bis(bromanyl)benzene-1, 4-dicarboxylate | C12H12Br2O4 | 1, 4-diethyl 2, 5-dibromobenzene-1, 4-dicarboxylate | 1, 4-Benzenedicarboxylic acid, 2, 5-dibromo-, 1, 4-diethyl ester | Diethyl 2, 5-dibromobenzene-1, 4-dicarbox

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488200065
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200065
• Sonrisas canónicas: CCOC(=O)C1=CC(=C(C=C1Br)C(=O)OCC)Br
• IUPAC Name: diethyl 2,5-dibromobenzene-1,4-dicarboxylate
• InChIKey: WXRSDHICEYICMV-UHFFFAOYSA-N
• INCHI: 1S/C12H12Br2O4/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h5-6H,3-4H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=CC(=C(C=C1Br)C(=O)OCC)Br
• Peso molecular: 380.03
• Beilstein: 9(2)614
• Reaxy-Rn: 3346528
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3346528&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 p-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: p-Phthalate esters
• Alternative Parents: P-phthalic acid and derivatives Benzoic acid esters 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous halides Carboxylic acid esters Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-phthalate esters. These are ester derivatives of p-phthalic acids, which are based on a benzene 1,4-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 ebullición (°C): 335°C(lit.)
• Punto de fusión (°C): 127.0 - 131.0 °C
• Peso molecular: 380.030 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 379.908 Da
• Monoisotopic Mass: 377.91 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 278.000
• 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