2-Bromo-4-methylphenol - ≥98%(GC) , CAS No.6627-55-0

CAS: 6627-55-0 Cat. No.: B124659 Molecular Weight: 187.04 Beilstein Registry Number: 6405 EC Number: 229-595-7

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID8074574 | p-Cresol, 2-bromo- (6CI,7CI,8CI); 2-Bromo-4-methylphenol; 2-Bromo-4-cresol; 2-Bromo-p-cresol; 3-Bromo-4-hydroxytoluene; NSC 60115 | p-CRESOL, 2-BROMO- | BB 0262339 | EINECS 229-595-7 | NSC 60115 | 2-Bromo-4-methylphenol, 96% | BRN 1859036

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

It is applied as a compound responsible for iodine off-flavor in wines.

Specifications

Synonyms

DTXSID8074574 | p-Cresol, 2-bromo- (6CI, 7CI, 8CI); 2-Bromo-4-methylphenol; 2-Bromo-4-cresol; 2-Bromo-p-cresol; 3-Bromo-4-hydroxytoluene; NSC 60115 | p-CRESOL, 2-BROMO- | BB 0262339 | EINECS 229-595-7 | NSC 60115 | 2-Bromo-4-methylphenol, 96% | BRN 1859036

Specifications & Purity

≥98%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488182804
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182804
• Canonical Smiles: CC1=CC(=C(C=C1)O)Br
• IUPAC Name: 2-bromo-4-methylphenol
• InChIKey: MTIDYGLTAOZOGU-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1)O)Br
• WGK Germany: 3
• RTECS: GO6868200
• Molecular Weight: 187.04
• Beilstein: 6405
• Reaxy-Rn: 1859036
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859036&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: Para cresols
• Alternative Parents: O-bromophenols Toluenes Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halophenol - 2-bromophenol - P-cresol - 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 para cresols. These are compounds containing a para cresol moiety, which consists of a benzene ring bearing one hydroxyl group at ring positions 1 and 4.
• 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: Slightly soluble in water.
• Sensitivity: air sensitive
• Refractive Index: 1.578
• Flash Point(°F): >110°C(230°F)
• Flash Point(°C): >110°C(230°F)
• Boil Point(°C): 213-214°C
• Melt Point(°C): 16°C
• Molecular Weight: 187.030 g/mol
• XLogP3: 2.400
• 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