p-Chlorotoluene - CP, ≥97% , CAS No.106-43-4

CAS: 106-43-4 Cat. No.: C104629 분자식: C₇H₇Cl 분자량: 126.59 Beilstein Registry Number: 1903635 EC 번호: 203-397-0

GRADE & PURITY CP, ≥97%

Synonyms

4-methylchlorobenzene | 4-methyl-chlorobenzene | DTXCID904814 | p-Chlorotoluene [UN2238] [Flammable liquid] | AKOS000120044 | S0660 | Tox21_201408 | STL280325 | CAS-106-43-4 | FT-0659662 | Q8R236H42N | 4-Chloro-1-methylbenzene | 1-chloranyl-4-methyl-benz

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

동의어

4-methylchlorobenzene | 4-methyl-chlorobenzene | DTXCID904814 | p-Chlorotoluene [UN2238] [Flammable liquid] | AKOS000120044 | S0660 | Tox21_201408 | STL280325 | CAS-106-43-4 | FT-0659662 | Q8R236H42N | 4-Chloro-1-methylbenzene | 1-chloranyl-4-methyl-benz

사양 및 순도

CP, ≥97%

보관 조건

Room temperature

배송

FedEx DG Service

등급

CP

순수함

≥97%

이름과 식별자

Pubchem Sid

508813261

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508813261

정식 스마일

CC1=CC=C(C=C1)Cl

IUPAC Name

1-chloro-4-methylbenzene

InChIKey

NPDACUSDTOMAMK-UHFFFAOYSA-N

INCHI

1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

이성체 SMILES

CC1=CC=C(C=C1)Cl

WGK 독일

1

UN 번호

2238

포장 그룹

III

분자량

126.59

Beilstein

1903635

Reaxy-Rn

1903635

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903635&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Toluenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: a small molecule

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

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Insoluble in water, soluble in ethanol, chloroform, acetic acid, and miscible in ether.
• 굴절률: 1.52
• 발화점(°F): 11 °C
• 발화점(°C): 11°C
• 끓는점(°C): 162°C
• 녹는점(°C): 6-8 °C
• 분자량: 126.580 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 126.024 Da
• Monoisotopic Mass: 126.024 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 62.800
• 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