4-Bromo-2,5-dimethylphenol - ≥98% , CAS No.85223-93-4

CAS: 85223-93-4 Cat. No.: B187115 Molecular Weight: 201.06 EC Number: 689-859-6

GRADE & PURITY ≥98%

Synonyms

2,5-dimethyl-4-bromophenol | SCHEMBL282020 | Z1269153764 | DTXSID60553562 | FT-0646607 | AC-23743 | J-514608 | AKOS015835415 | MFCD00029746 | AM20080750 | DS-10522 | 2,5-Dimethyl-4-bromphenol | N10387 | A841267 | SY101543 | 2,5-dimethyl-4-hydroxybromobenz

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

2, 5-dimethyl-4-bromophenol | SCHEMBL282020 | Z1269153764 | DTXSID60553562 | FT-0646607 | AC-23743 | J-514608 | AKOS015835415 | MFCD00029746 | AM20080750 | DS-10522 | 2, 5-Dimethyl-4-bromphenol | N10387 | A841267 | SY101543 | 2, 5-dimethyl-4-hydroxybromobenz

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature, Argon charged

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1Br)C)O
• IUPAC Name: 4-bromo-2,5-dimethylphenol
• InChIKey: LZKYUWXZSBYMSA-UHFFFAOYSA-N
• INCHI: 1S/C8H9BrO/c1-5-4-8(10)6(2)3-7(5)9/h3-4,10H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1Br)C)O
• Molecular Weight: 201.06
• Reaxy-Rn: 3235785
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3235785&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Xylenes
        • Level5 Xylenols
          • Level6 p-Xylenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Xylenes
• Intermediate Tree Nodes: Xylenols
• Direct Parent: p-Xylenols
• Alternative Parents: p-Xylenes P-bromophenols Ortho cresols Meta cresols Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-xylenol - P-xylene - 4-bromophenol - O-cresol - 4-halophenol - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Organic oxygen compound - Organohalogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-xylenols. These are aromatic compounds that contain a p-xylenol moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 4-positions, and at least one hydroxyl group.
• 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: 201.060 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 199.984 Da
• Monoisotopic Mass: 199.984 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 116.000
• 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