1-Bromo-3-hydroxynaphthalene - ≥98% , CAS No.5498-31-7

CAS: 5498-31-7 Cat. No.: B589453 Molecular Weight: 223.07 EC Number: 983-151-3

GRADE & PURITY ≥98%

Synonyms

2-Naphthalenol, 4-bromo- | 10.14272/PQNQMYMGUXGWTG-UHFFFAOYSA-N.1 | SY029500 | EN300-116055 | 1-bromo-naphtalene-3-ol | AS-49862 | 1-bromo-naphtalen-3-ol | FT-0740513 | 1-Bromo-3-naphthol | 4-Bromo-naphthalen-2-ol | 4-bromonaphthalen-2-ol | AMY20074 | AKO

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

2-Naphthalenol, 4-bromo- | 10.14272/PQNQMYMGUXGWTG-UHFFFAOYSA-N.1 | SY029500 | EN300-116055 | 1-bromo-naphtalene-3-ol | AS-49862 | 1-bromo-naphtalen-3-ol | FT-0740513 | 1-Bromo-3-naphthol | 4-Bromo-naphthalen-2-ol | 4-bromonaphthalen-2-ol | AMY20074 | AKO

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Desiccated

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: C1=CC=C2C(=C1)C=C(C=C2Br)O
• IUPAC Name: 4-bromonaphthalen-2-ol
• InChIKey: PQNQMYMGUXGWTG-UHFFFAOYSA-N
• INCHI: 1S/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(C=C2Br)O
• Alternate CAS: 5498-31-7
• Molecular Weight: 223.07
• Reaxy-Rn: 1939711
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1939711&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthols and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthols and derivatives
• Alternative Parents: M-bromophenols 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 2-naphthol - 3-bromophenol - 3-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl halide - Aryl bromide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
• 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

• Sensitivity: light sensitive
• Molecular Weight: 223.070 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 221.968 Da
• Monoisotopic Mass: 221.968 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 160.000
• 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