4-Bromo-3-methylphenol - ≥92% , CAS No.14472-14-1

CAS: 14472-14-1 Cat. No.: B736799 Molecular Weight: 187.03 Beilstein Registry Number: 1859122 EC Number: 238-464-3

GRADE & PURITY ≥92%

Synonyms

4-Bromo-m-cresol

Storage

Room temperature

Shipped In

Normal

Overview

4-Bromo-3-methylphenol is a brominated phenol. It participates in the total synthesis of 3-methylcalix[4]arene.

application：

4-Bromo-3-methylphenol may be used in the synthesis of bromo[2-methyl-4-[2-(t-butyldimethylsilyloxy)ethyloxy]phenyl]bis(triphenylphopshine)nickel(II) (protected alcohol-functionalized initiator) and bromo-[2-methyl-4-[6-(t-butyldimethylsilyloxy)hexyloxy]phenyl] bis(triphenylphosphine) nickel.

Specifications

Synonyms

4-Bromo-m-cresol

Specifications & Purity

≥92%

Storage

Room temperature

Shipped In

Normal

Purity

≥92%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)O)Br
• IUPAC Name: 4-bromo-3-methylphenol
• InChIKey: GPOQODYGMUTOQL-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)O)Br
• WGK Germany: 3
• Molecular Weight: 187.03
• Beilstein: 1859122
• Reaxy-Rn: 1859122
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859122&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Meta cresols
• Alternative Parents: P-bromophenols Toluenes Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halophenol - M-cresol - 4-bromophenol - Bromobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Organohalogen compound - Organic oxygen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively.
• 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: Soluble in Methanol
• Boil Point(°C): 145°C/23mmHg
• Melt Point(°C): 66.0-70.0°C
• Molecular Weight: 187.030 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 185.968 Da
• Monoisotopic Mass: 185.968 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 94.900
• 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