Ethyl 3,5-dichlorobenzoate - ≥98% , CAS No.91085-56-2

CAS: 91085-56-2 Cat. No.: E188046 Formula: C₉H₈Cl₂O₂ Molecular Weight: 219.06

GRADE & PURITY ≥98%

Synonyms

A843718 | 3,5-dichlorobenzoic acid ethyl ester | 3,5-Dichloro-benzoic acid ethyl ester | FT-0626010 | PS-7891 | AC2308 | Ethyl 3,5-Dichloro Benzoate | ethyl 3,5-dichlorobenzoate | JRLNLVFPSMDPLU-UHFFFAOYSA-N | SY047602 | DTXSID50371338 | Benzoic acid, 3,5

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

A843718 | 3,5-dichlorobenzoic acid ethyl ester | 3,5-Dichloro-benzoic acid ethyl ester | FT-0626010 | PS-7891 | AC2308 | Ethyl 3,5-Dichloro Benzoate | ethyl 3,5-dichlorobenzoate | JRLNLVFPSMDPLU-UHFFFAOYSA-N | SY047602 | DTXSID50371338 | Benzoic acid, 3,5

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

Pubchem Sid

488192804

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488192804

Canonical Smiles

CCOC(=O)C1=CC(=CC(=C1)Cl)Cl

IUPAC Name

ethyl 3,5-dichlorobenzoate

InChIKey

JRLNLVFPSMDPLU-UHFFFAOYSA-N

INCHI

1S/C9H8Cl2O2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3

Isomeric SMILES

CCOC(=O)C1=CC(=CC(=C1)Cl)Cl

Molecular Weight

219.06

Reaxy-Rn

2259632

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2259632&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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 Dichlorobenzenes Benzoyl derivatives Aryl chlorides Carboxylic acid 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 - Benzoyl - 1,3-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 219.060 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 217.99 Da
• Monoisotopic Mass: 217.99 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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

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.

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 91085-56-2, the molecular formula is C9H8Cl2O2, and the molecular weight is 219.06 g/mol. InChIKey JRLNLVFPSMDPLU-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.