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

CAS: 36138-76-8 Cat. No.: B124288 分子式: C₇H₇BrO 分子量: 187.04 EC番号: 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

同義語

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

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

パブケム・シド

488198203

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488198203

カノニカル・スマイル

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

異性体SMILES

CC1=C(C=C(C=C1)Br)O

WGKドイツ

1

分子量

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
    • 分類 Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 融点（°C）: 75-80°C
• 分子量: 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