2-Ethylphenyl isothiocyanate - ≥98% , CAS No.19241-19-1

CAS: 19241-19-1 Cat. No.: E140565 분자식: C₉H₉NS 분자량: 163.24 Beilstein Registry Number: 2802909 EC 번호: 624-924-4

GRADE & PURITY ≥98%

Synonyms

2-Ethylphenyl isothiocyanate|19241-19-1|1-ethyl-2-isothiocyanatobenzene|2-ETHYLPHENylisoTHIOCYANATE|Benzene, 1-ethyl-2-isothiocyanato-|1-Ethyl-2-isothiocyanato-benzene|MFCD00041066|Benzene,1-ethyl-2-isothiocyanato-|2-ethylphenyl-isothiocyanate|SCHEMBL9458

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

동의어

2-Ethylphenyl isothiocyanate | 19241-19-1 | 1-ethyl-2-isothiocyanatobenzene | 2-ETHYLPHENylisoTHIOCYANATE | Benzene, 1-ethyl-2-isothiocyanato- | 1-Ethyl-2-isothiocyanato-benzene | MFCD00041066 | Benzene,1-ethyl-2-isothiocyanato- | 2-ethylphenyl-isothiocyanate | SCHEMBL9458

사양 및 순도

≥98%

보관 조건

Protected from light,Room temperature

배송

Normal

순수함

≥98%

이름과 식별자

• Pubchem Sid: 488194023
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194023
• 정식 스마일: CCC1=CC=CC=C1N=C=S
• IUPAC Name: 1-ethyl-2-isothiocyanatobenzene
• InChIKey: OVAFDUCMHLFDIG-UHFFFAOYSA-N
• INCHI: 1S/C9H9NS/c1-2-8-5-3-4-6-9(8)10-7-11/h3-6H,2H2,1H3
• 이성체 SMILES: CCC1=CC=CC=C1N=C=S
• WGK 독일: 3
• 분자량: 163.24
• Beilstein: 2802909
• Reaxy-Rn: 2802909
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802909&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Isothiocyanates Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Isothiocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

관련 대상(비인간)

Leishmania donovani (89745 Activities)

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

Trypanosoma cruzi (99888 Activities)

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

작용 메커니즘

화학 및 물리적 특성

• 감도: Moisture Sensitive；Light sensitive
• 굴절률: 1.622
• 발화점(°F): >230°F
• 발화점(°C): >110℃
• 끓는점(°C): 124-125℃/15mmHg
• 분자량: 163.240 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 163.046 Da
• Monoisotopic Mass: 163.046 Da
• Topological Polar Surface Area: 44.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 161.000
• 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