o-Cresol - analytical standard, for environmental analysis , CAS No.95-48-7

CAS: 95-48-7 Cat. No.: C108236 分子式: C₇H₈O 分子量: 108.14 EC番号: 202-423-8

グレード＆純度 Analytical standard, for Environmental analysis

Synonyms

CAS-95-48-7 | HSDB 1813 | o-Cresol, for synthesis, 99.3% | Orthocresol | ortho-cresol | Carvacrol derivative, 9 | J-523819 | UNII-YW84DH5I7U | o-Kresol | SCHEMBL16002 | AI3-00137 | O-Cresol,(S) | Tox21_202305 | o-Hydroxytoluene | EINECS 202-423-8 | o-Cres

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

仕様

同義語

CAS-95-48-7 | HSDB 1813 | o-Cresol, for synthesis, 99.3% | Orthocresol | ortho-cresol | Carvacrol derivative, 9 | J-523819 | UNII-YW84DH5I7U | o-Kresol | SCHEMBL16002 | AI3-00137 | O-Cresol,(S) | Tox21_202305 | o-Hydroxytoluene | EINECS 202-423-8 | o-Cres

仕様と純度

analytical standard, for environmental analysis

保管条件

Protected from light,Room temperature

入荷

FedEx DG Service

等級

分析用標準物質, 環境分析用

Product Line

C108236-250mg

名前と識別子

パブケム・シド

528775851

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/528775851

カノニカル・スマイル

CC1=CC=CC=C1O

IUPAC Name

2-methylphenol

InChIKey

QWVGKYWNOKOFNN-UHFFFAOYSA-N

INCHI

1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3

異性体SMILES

CC1=CC=CC=C1O

UN番号

2076

包装グループ

II

分子量

108.14

Reaxy-Rn

506917

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506917&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: Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - 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: a methylphenol

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

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作用メカニズム

化学的性質と物理的性質

• 感度: Light sensitive.
• 融点（°C）: 30 °C
• 引火点（°C）: 81-83°C
• 沸点（°C）: 191-192°C
• 融点（°C）: 30°C
• 分子量: 108.140 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 108.058 Da
• Monoisotopic Mass: 108.058 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 70.800
• 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