o-Cresol - 환경 분석용 분석 표준 , CAS No.95-48-7

CAS: 95-48-7 Cat. No.: C108236 분자식: C₇H₈O 분자량: 108.14 EC 번호: 202-423-8

등급 & 순도 Analytical standard, for Environmental analysis

Synonyms

CAS-95-48-7 | HSDB 1813 | o-크레솔, 합성용, 99.3% | 오르토크레솔 | 오르토크레솔 | 카바크롤 유도체, 9 | J-523819 | UNII-YW84DH5I7U | o-크레솔 | SCHEMBL16002 | AI3-00137 | O-Cresol,(S | Tox21_202305 | o-하이드록시톨루엔 | EINECS 202-423-8 | o-Cres

Storage

Protected from light,Room temperature

Shipped In

보통

사양

동의어

CAS-95-48-7 | HSDB 1813 | o-크레솔, 합성용, 99.3% | 오르토크레솔 | 오르토크레솔 | 카바크롤 유도체, 9 | J-523819 | UNII-YW84DH5I7U | o-크레솔 | SCHEMBL16002 | AI3-00137 | O-Cresol,(S | Tox21_202305 | o-하이드록시톨루엔 | EINECS 202-423-8 | o-Cres

사양 및 순도

환경 분석용 분석 표준

보관 조건

Protected from light,Room temperature

배송

보통

등급

분석 표준물질, 환경 분석을 위해

Product Line

C108236-250mg

이름과 식별자

Pubchem Sid

528775851

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

CC1=CC=CC=C1O

UN 번호

2076

포장 그룹

II

분자량

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
    • 분류 Phenols
      • Subclass Cresols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

관련 대상(인간)

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

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

Discover Target: GNAS

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

Skin (286 Activities)

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관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 감도: Light sensitive.
• 동결점(°C): 30 °C
• 발화점(°C): 81-83°C
• 끓는점(°C): 191-192°C
• 녹는점(°C): 30°C
• 분자량: 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