7-Bromo-3-hydroxy-2-naphthoic Acid - ≥98%(HPLC),≥98%(AT) , CAS No.1779-11-9

CAS: 1779-11-9 Cat. No.: B135565 Molecular Weight: 267.08 Beilstein Registry Number: 10(4)1192 EC Number: 678-250-0

GRADE & PURITY ≥98%(HPLC),≥98%(AT)

Synonyms

5-Chloro-2-nitrobenzoicacid | 7-bromo-3-hydroxy-naphthalene-2-carboxylic acid, AldrichCPR | SY050712 | 7-Bromo-3-hydroxy-2-naphthoic acid, >=98.0% (HPLC), 98.0-102.0 wt. % (AT) | BCP26749 | BDBM50421645 | FT-0651463 | DTXSID9061960 | 6-bromo-2-hydroxy-3-n

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-Chloro-2-nitrobenzoicacid | 7-bromo-3-hydroxy-naphthalene-2-carboxylic acid, AldrichCPR | SY050712 | 7-Bromo-3-hydroxy-2-naphthoic acid, >=98.0% (HPLC), 98.0-102.0 wt. % (AT) | BCP26749 | BDBM50421645 | FT-0651463 | DTXSID9061960 | 6-bromo-2-hydroxy-3-n

Specifications & Purity

≥98%(HPLC), ≥98%(AT)

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%(HPLC), ≥98%(AT)

Names and Identifiers

• Pubchem Sid: 504754819
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754819
• Canonical Smiles: C1=CC(=CC2=CC(=C(C=C21)O)C(=O)O)Br
• IUPAC Name: 7-bromo-3-hydroxynaphthalene-2-carboxylic acid
• InChIKey: XZWXQSGFZHRDNB-UHFFFAOYSA-N
• INCHI: 1S/C11H7BrO3/c12-8-2-1-6-5-10(13)9(11(14)15)4-7(6)3-8/h1-5,13H,(H,14,15)
• Isomeric SMILES: C1=CC(=CC2=CC(=C(C=C21)O)C(=O)O)Br
• Molecular Weight: 267.08
• Beilstein: 10(4)1192
• Reaxy-Rn: 2372925
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2372925&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: Naphthols and derivatives Salicylic acid and derivatives 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous acids Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthalenecarboxylic acid - 2-naphthol - Hydroxybenzoic acid - Salicylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - Aryl bromide - Aryl halide - Vinylogous acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - 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

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 262°C(lit.)
• Molecular Weight: 267.070 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 265.958 Da
• Monoisotopic Mass: 265.958 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 256.000
• 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