o-Cresol - Standard for GC, ≥99.7%(GC) , CAS No.95-48-7

CAS: 95-48-7 Cat. No.: C108233 Fórmula: C₇H₈O Peso molecular: 108.14 Número CE: 202-423-8

GRAU & PUREZA Standard for GC, ≥99.7%(GC)

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,Argon charged

Shipped In

FedEx DG Service

Especificações

Sinónimos

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

Especificações e pureza

Standard for GC, ≥99.7%(GC)

Condições de armazenamento de armazenamento

Protected from light,Room temperature,Argon charged

Enviado em

FedEx DG Service

Grau

Standard for GC

Pureza

≥99.7%(GC)

Nomes e identificadores

Pubchem Sid

508816679

Sorrisos canónicos

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

SMILES isoméricas

CC1=CC=CC=C1O

Número UN

2076

Grupo de embalagem

II

Peso molecular

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
• Descrição: 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

Alvos associados (humanos)

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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U-251 (51189 Activities)

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U-87 MG (3946 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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Alvos associados (não humanos)

Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 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

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Light and air sensitive
• Ponto de congelamento (°C): 30 °C
• Ponto de inflamação (°C): 81-83°C
• Ponto de ebulição (°C): 191-192°C
• Ponto de fusão (°C): 30°C
• Peso molecular: 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