Methyl trichlroracetate - ≥99% , CAS No.598-99-2

CAS: 598-99-2 Cat. No.: M112702 Formula: C₃H₃Cl₃O₂ Molecular Weight: 177.42 Beilstein Registry Number: 1756075 EC Number: 209-960-7

GRADE & PURITY ≥99%

Synonyms

J-522640 | LS-12949 | Methyl trichloroacetate [UN2533] [Poison] | NSC 38452 | SCHEMBL722674 | Acetic acid, trichloro-, methyl ester (6CI,7CI,8CI,9CI); Methyl trichloroacetate; Methyl ?,?,?-trichloroacetate; NSC 38452; Trichloroacetic acid methyl ester |

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

J-522640 | LS-12949 | Methyl trichloroacetate [UN2533] [Poison] | NSC 38452 | SCHEMBL722674 | Acetic acid, trichloro-, methyl ester (6CI,7CI,8CI,9CI); Methyl trichloroacetate; Methyl ?,?,?-trichloroacetate; NSC 38452; Trichloroacetic acid methyl ester |

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

FedEx DG Service

Purity

≥99%

Names and Identifiers

Pubchem Sid

504752186

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504752186

Canonical Smiles

COC(=O)C(Cl)(Cl)Cl

IUPAC Name

methyl 2,2,2-trichloroacetate

InChIKey

VHFUHRXYRYWELT-UHFFFAOYSA-N

INCHI

1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3

Isomeric SMILES

COC(=O)C(Cl)(Cl)Cl

WGK Germany

3

RTECS

AJ8380000

UN Number

2533

Packing Group

III

Molecular Weight

177.42

Beilstein

1756075

Reaxy-Rn

1756075

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756075&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid esters
          • Level6 Methyl esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid esters
• Direct Parent: Methyl esters
• Alternative Parents: Alpha-halocarboxylic acid derivatives Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Methyl ester - Alpha-halocarboxylic acid or derivatives - Alpha-halocarboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.
• 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

Chemical and Physical Properties

• Solubility: Slightly soluble in water, easily soluble in ethanol and ether.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.4572
• Flash Point(°F): 161.6 °F
• Flash Point(°C): 72℃
• Boil Point(°C): 153.8°C
• Melt Point(°C): -17.5°C
• Molecular Weight: 177.410 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 175.92 Da
• Monoisotopic Mass: 175.92 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 95.200
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 598-99-2, the molecular formula is C3H3Cl3O2, and the molecular weight is 177.42 g/mol. InChIKey VHFUHRXYRYWELT-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.