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

CAS: 95-48-7 Cat. No.: C108236 Formula: C₇H₈O Peso molecolare: 108.14 Numero EC: 202-423-8

QUALITÀ & PUREZZA 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

Specifiche

Sinonimi

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

Specifiche e purezza

analytical standard, for environmental analysis

Condizioni di conservazione di stoccaggio

Protected from light,Room temperature

Spedito in

FedEx DG Service

Grado

per l'analisi ambientale, Standard analitico

Product Line

C108236-250mg

Nomi e identificatori

Pubchem Sid

528775851

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

CC1=CC=CC=C1O

Numero UN

2076

Gruppo di imballaggio

II

Peso molecolare

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
    • Classe Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• 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: 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

Obiettivi associati (umani)

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

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Skin (286 Activities)

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L1210 (27553 Activities)

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: Light sensitive.
• Punto di congelamento (°C): 30 °C
• Punto di infiammabilità (°C): 81-83°C
• Punto di ebollizione (°C): 191-192°C
• Punto di fusione (°C): 30°C
• Peso molecolare: 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