3-Chloropropionitrile solution - 1000μg/ml,in Purge and Trap Methanol , CAS No.542-76-7

CAS: 542-76-7 Cat. No.: C141146 분자식: C₃H₄ClN 분자량: 89.52 EC 번호: 208-827-0

GRADE & PURITY 1000μg/ml,in Purge and Trap Methanol

Synonyms

3-Chloropropionitrile|3-Chloropropanenitrile|542-76-7|3-Chloropropiononitrile|Propanenitrile, 3-chloro-|1-Chloro-2-cyanoethane|3-CHLOROPROPANONITRILE|Propionitrile, 3-chloro-|3-Chlorpropannitril|beta-Chloropropionitrile|USAF A-8798|RCRA waste number P027|

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads,FedEx DG Service

Specifications

동의어

3-Chloropropionitrile | 3-Chloropropanenitrile | 542-76-7 | 3-Chloropropiononitrile | Propanenitrile, 3-chloro- | 1-Chloro-2-cyanoethane | 3-CHLOROPROPANONITRILE | Propionitrile, 3-chloro- | 3-Chlorpropannitril | beta-Chloropropionitrile | USAF A-8798 | RCRA waste number P027 |

사양 및 순도

1000μg/ml,in Purge and Trap Methanol

보관 조건

Store at -20°C

배송

Ice chest + Ice pads,FedEx DG Service

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이름과 식별자

• Pubchem Sid: 528758753
• 정식 스마일: C(CCl)C#N
• IUPAC Name: 3-chloropropanenitrile
• InChIKey: GNHMRTZZNHZDDM-UHFFFAOYSA-N
• INCHI: 1S/C3H4ClN/c4-2-1-3-5/h1-2H2
• 이성체 SMILES: C(CCl)C#N
• UN 번호: 3276
• 포장 그룹: I
• 분자량: 89.52
• Reaxy-Rn: 1098454
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1098454&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • 분류 Organonitrogen compounds
      • Subclass Organic cyanides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 분류: Organonitrogen compounds
• Subclass: Organic cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitriles
• Alternative Parents: Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
• 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(인간)

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

관련 대상(비인간)

Cruzipain (33337 Activities)

Explore this target

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

Ppard Peroxisome proliferator-activated receptor delta (358 Activities)

Discover Target: Ppard

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

작용 메커니즘

화학 및 물리적 특성

• 굴절률: 1.44
• 발화점(°C): 83°C
• 끓는점(°C): 176 °C
• 분자량: 89.520 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 89.0032 Da
• Monoisotopic Mass: 89.0032 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 51.200
• 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