Methyl 6-Bromo-2-napthoate - ≥98% , CAS No.33626-98-1

CAS: 33626-98-1 Cat. No.: M135084 Molecular Weight: 265.11 EC Number: 608-896-0

GRADE & PURITY ≥98%

Synonyms

2-Naphthalenecarboxylic acid, 6-bromo-, methyl ester | 6-Bromo-2-naphthoic Acid Methyl Ester | AC-7766 | B2202 | methyl 6-bromo-2-napthoate | 47YX2K4GR3 | BCP27227 | 2-Naphthalenecarboxylic acid, 6-bromo-, methyl ester; 2-Naphthoic acid, 6-bromo-, methyl

Storage

Room temperature

Shipped In

Normal

Overview

Methyl 6-bromo-2-naphthoate undergoes aromatic Finkelstein reaction followed by hydrolysis to afford 6-iodo-2-naphthoic acid.

Specifications

Synonyms

2-Naphthalenecarboxylic acid, 6-bromo-, methyl ester | 6-Bromo-2-naphthoic Acid Methyl Ester | AC-7766 | B2202 | methyl 6-bromo-2-napthoate | 47YX2K4GR3 | BCP27227 | 2-Naphthalenecarboxylic acid, 6-bromo-, methyl ester; 2-Naphthoic acid, 6-bromo-, methyl

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488191648
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191648
• Canonical Smiles: COC(=O)C1=CC2=C(C=C1)C=C(C=C2)Br
• IUPAC Name: methyl 6-bromonaphthalene-2-carboxylate
• InChIKey: JEUBRLPXJZOGPX-UHFFFAOYSA-N
• INCHI: 1S/C12H9BrO2/c1-15-12(14)10-3-2-9-7-11(13)5-4-8(9)6-10/h2-7H,1H3
• Isomeric SMILES: COC(=O)C1=CC2=C(C=C1)C=C(C=C2)Br
• WGK Germany: 3
• Molecular Weight: 265.11
• Reaxy-Rn: 2578943
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2578943&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxylic acids
• Alternative Parents: Aryl bromides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - Aryl halide - Aryl bromide - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxylic acids. These are compounds containing a naphthalene moiety, which bears a carboxylic acid group one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
• 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): 118 - 126°C
• Molecular Weight: 265.100 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 263.979 Da
• Monoisotopic Mass: 263.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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