Trichloroacetonitrile - ≥98% , CAS No.545-06-2

CAS: 545-06-2 Cat. No.: T106677 Formula: C₂Cl₃N Molecular Weight: 144.39 Beilstein Registry Number: 605572 EC Number: 208-885-7 PubChem CID: 11011

GRADE & PURITY ≥98%

Synonyms

Nitrile trichloracetique | trichloro acetonitrile | TRICHLOROACETONITRILE [IARC] | A830218 | BBL011245 | CHEBI:82541 | BCP0726000172 | STK937576 | trichloroacetonitril | Nitrile trichloracetique [French] | TRICHLOROACETONITRILE | Trichloro-acetonitrile |

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Synonyms

Nitrile trichloracetique | trichloro acetonitrile | TRICHLOROACETONITRILE [IARC] | A830218 | BBL011245 | CHEBI:82541 | BCP0726000172 | STK937576 | trichloroacetonitril | Nitrile trichloracetique [French] | TRICHLOROACETONITRILE | Trichloro-acetonitrile |

Specifications & Purity

≥98%

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

Pubchem Sid

504752051

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752051

Canonical Smiles

C(#N)C(Cl)(Cl)Cl

IUPAC Name

2,2,2-trichloroacetonitrile

InChIKey

DRUIESSIVFYOMK-UHFFFAOYSA-N

INCHI

1S/C2Cl3N/c3-2(4,5)1-6

Isomeric SMILES

C(#N)C(Cl)(Cl)Cl

WGK Germany

3

RTECS

AM2450000

PubChem CID

11011

UN Number

3276

Packing Group

I

Molecular Weight

144.39

Beilstein

605572

Reaxy-Rn

605572

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: 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
• Description: 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: organochlorine compound - aliphatic nitrile

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

Associated Targets(Human)

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

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Miscible with most organic solvents. Immiscible with water.
• Sensitivity: Lachrymatory;Air Sensitive
• Refractive Index: 1.44-1.442
• Flash Point(°F): 383 °F
• Flash Point(°C): 195℃
• Boil Point(°C): 83-84°C
• Melt Point(°C): -42°C
• Molecular Weight: 144.380 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 142.91 Da
• Monoisotopic Mass: 142.91 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 82.700
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 545-06-2, the molecular formula is C2Cl3N, and the molecular weight is 144.39 g/mol. InChIKey DRUIESSIVFYOMK-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.