Dimethyl 5-bromoisophthalate - ≥98%(GC) , CAS No.51760-21-5

CAS: 51760-21-5 Cat. No.: D124383 Molecular Weight: 273.08 Beilstein Registry Number: 2375428 EC Number: 257-386-0

GRADE & PURITY ≥98%(GC)

Synonyms

Dimethyl5-bromoisophthalate | Dimethyl 5-bromobenzene-1,3-dicarboxylate | 5-bromoisophthalic acid dimethyl ester

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Dimethyl5-bromoisophthalate | Dimethyl 5-bromobenzene-1, 3-dicarboxylate | 5-bromoisophthalic acid dimethyl ester

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504756550
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756550
• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)Br)C(=O)OC
• IUPAC Name: dimethyl 5-bromobenzene-1,3-dicarboxylate
• InChIKey: QUJINGKSNJNXEB-UHFFFAOYSA-N
• INCHI: 1S/C10H9BrO4/c1-14-9(12)6-3-7(10(13)15-2)5-8(11)4-6/h3-5H,1-2H3
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)Br)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 273.08
• Beilstein: 2375428
• Reaxy-Rn: 2375428
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2375428&ln=

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 3-halobenzoic acids and derivatives Benzoyl derivatives Bromobenzenes Dicarboxylic acids and derivatives Aryl bromides Methyl esters Organooxygen compounds Organobromides 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 - Bromobenzene - Aryl halide - Aryl bromide - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - 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

• Solubility: Insoluble in water.
• Sensitivity: Air sensitive
• Boil Point(°C): 159°C/0.4mmHg
• Melt Point(°C): 87-91°C
• Molecular Weight: 273.080 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 271.968 Da
• Monoisotopic Mass: 271.968 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