5-Bromo-2-methylphenol - ≥95% , CAS No.36138-76-8

CAS: 36138-76-8 Cat. No.: B124288 Formula: C₇H₇BrO Peso molecolare: 187.04 Numero EC: 639-342-6

GRADE & PURITY ≥95%

Synonyms

5-bromo-2-methylphenol | 5-Bromo-2-methyl-phenol | DTXSID50505631 | PHENOL, 5-BROMO-2-METHYL- | FT-0647392 | InChI=1/C7H7BrO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3 | AM20050314 | MB05210 | OONJCAWRVJDVBB-UHFFFAOYSA-N | CL8507 | J-516978 | AC-30041 | 5-Bromo-2-m

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

5-bromo-2-methylphenol | 5-Bromo-2-methyl-phenol | DTXSID50505631 | PHENOL, 5-BROMO-2-METHYL- | FT-0647392 | InChI=1/C7H7BrO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3 | AM20050314 | MB05210 | OONJCAWRVJDVBB-UHFFFAOYSA-N | CL8507 | J-516978 | AC-30041 | 5-Bromo-2-m

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Pubchem Sid: 488198203
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198203
• Sorrisi canonici: CC1=C(C=C(C=C1)Br)O
• IUPAC Name: 5-bromo-2-methylphenol
• InChIKey: OONJCAWRVJDVBB-UHFFFAOYSA-N
• INCHI: 1S/C7H7BrO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
• Isomeri SMILES: CC1=C(C=C(C=C1)Br)O
• WGK Germania: 1
• Peso molecolare: 187.04
• Reaxy-Rn: 2516048
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2516048&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenols
• Subclass: Cresols
• Intermediate Tree Nodes: Not available
• Direct Parent: Ortho cresols
• Alternative Parents: M-bromophenols Toluenes Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halophenol - 3-bromophenol - O-cresol - Bromobenzene - Halobenzene - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Organohalogen compound - Organobromide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, 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

Proprietà chimiche e fisiche

• Punto di fusione (°C): 75-80°C
• Peso molecolare: 187.030 g/mol
• XLogP3: 2.700
• 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