Methyl 2,5-dichlorobenzoate - ≥98% , CAS No.2905-69-3

CAS: 2905-69-3 Cat. No.: M192561 Summenformel: C₈H₆Cl₂O₂ Molekulargewicht: 205.04 EG-Nummer: 220-815-7

GRADE & PURITY ≥98%

Synonyms

InChI=1/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H | 2,5-dichlorobenzoic acid methyl ester | Q2183137 | J-017376 | SCHEMBL4363906 | DTXSID7022201 | METHYL 2,5-DICHLOROBENZOATE [HSDB] | A819747 | Methyl 2,5-dichlorobenzoate, 99% | Dichloro-ester | UN

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

InChI=1/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H | 2,5-dichlorobenzoic acid methyl ester | Q2183137 | J-017376 | SCHEMBL4363906 | DTXSID7022201 | METHYL 2,5-DICHLOROBENZOATE [HSDB] | A819747 | Methyl 2,5-dichlorobenzoate, 99% | Dichloro-ester | UN

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488182426

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182426

Kanonisches Lächeln

COC(=O)C1=C(C=CC(=C1)Cl)Cl

IUPAC Name

methyl 2,5-dichlorobenzoate

InChIKey

SPJQBGGHUDNAIC-UHFFFAOYSA-N

INCHI

1S/C8H6Cl2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3

Isomere SMILES

COC(=O)C1=C(C=CC(=C1)Cl)Cl

WGK Deutschland

3

Molekulargewicht

205.04

Reaxy-Rn

2251582

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2251582&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acid esters
• Alternative Parents: 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Dichlorobenzenes Benzoyl derivatives Aryl chlorides Vinylogous halides Methyl esters Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - 1,4-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): >235.4 °F
• Flammpunkt (°C): >113 °C
• Schmelzpunkt (°C): 37-40℃
• Molekulargewicht: 205.030 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 203.974 Da
• Monoisotopic Mass: 203.974 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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

Häufig gestellte Fragen

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.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 2905-69-3, the molecular formula is C8H6Cl2O2, and the molecular weight is 205.04 g/mol. InChIKey SPJQBGGHUDNAIC-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.