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

CAS: 18013-97-3 Cat. No.: D154132 Formula: C₁₂H₁₂Br₂O₄ Peso molecolare: 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

Sinonimi

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

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%(GC)

Nomi e identificatori

Pubchem Sid

488200065

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488200065

Sorrisi canonici

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

Isomeri SMILES

CCOC(=O)C1=CC(=C(C=C1Br)C(=O)OCC)Br

Peso molecolare

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
    • Classe 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
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Punto di ebollizione (°C): 335°C(lit.)
• Punto di fusione (°C): 127.0 - 131.0 °C
• Peso molecolare: 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

Domande frequenti

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 18013-97-3, the molecular formula is C12H12Br2O4, and the molecular weight is 380.03 g/mol. InChIKey WXRSDHICEYICMV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.