3-Bromo-5-(methoxycarbonyl)benzoic acid - ≥98% , CAS No.161796-10-7

CAS: 161796-10-7 Cat. No.: B191283 Molecular Weight: 259.05 EC Number: 837-940-3

GRADE & PURITY ≥98%

Synonyms

AKOS005216350 | DTXSID10626694 | FT-0687128 | Methyl 5-bromoisophthalic acid | 5-BROMO-ISOPHTHALIC ACID MONOMETHYL ESTER | 1,3-Benzenedicarboxylic acid, 5-bromo-, 1-methyl ester | AS-18140 | MFCD06797598 | SY025935 | Z1269157732 | AMY29025 | 3-bromo-5-met

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AKOS005216350 | DTXSID10626694 | FT-0687128 | Methyl 5-bromoisophthalic acid | 5-BROMO-ISOPHTHALIC ACID MONOMETHYL ESTER | 1, 3-Benzenedicarboxylic acid, 5-bromo-, 1-methyl ester | AS-18140 | MFCD06797598 | SY025935 | Z1269157732 | AMY29025 | 3-bromo-5-met

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=CC(=C1)C(=O)O)Br
• IUPAC Name: 3-bromo-5-methoxycarbonylbenzoic acid
• InChIKey: QIXJVAGZPJKDGY-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)
• Isomeric SMILES: COC(=O)C1=CC(=CC(=C1)C(=O)O)Br
• Molecular Weight: 259.05
• Reaxy-Rn: 9480523
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9480523&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 Halobenzoic acids Benzoic acid esters 3-halobenzoic acids Benzoic acids Benzoyl derivatives Bromobenzenes Aryl bromides Methyl esters Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Meta-phthalic acid ester - Meta_phthalic_acid - Benzoate ester - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Methyl ester - Carboxylic acid ester - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organooxygen 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

• Melt Point(°C): 190-193 °C
• Molecular Weight: 259.050 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 257.953 Da
• Monoisotopic Mass: 257.953 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 241.000
• 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