3-(3,4-Dichlorophenyl)propionic acid - ≥96% , CAS No.25173-68-6

CAS: 25173-68-6 Cat. No.: D183153 Formula: C₉H₈Cl₂O₂ Molecular Weight: 219.06 EC Number: 674-280-3

GRADE & PURITY ≥96%

Synonyms

F3099-6485 | SY062468 | J-510566 | FT-0656952 | 3-(3,4-Dichlorophenyl)propanoicacid | AS-871/43475589 | Y10268 | Benzenepropanoic acid,3,4-dichloro- | DTXSID00179841 | EN300-27152 | AB01193 | Z237515176 | DS-12467 | MFCD00016551 | 3-(3',4'-dichlorophenyl)

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

F3099-6485 | SY062468 | J-510566 | FT-0656952 | 3-(3,4-Dichlorophenyl)propanoicacid | AS-871/43475589 | Y10268 | Benzenepropanoic acid,3,4-dichloro- | DTXSID00179841 | EN300-27152 | AB01193 | Z237515176 | DS-12467 | MFCD00016551 | 3-(3',4'-dichlorophenyl)

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488188107
• Canonical Smiles: C1=CC(=C(C=C1CCC(=O)O)Cl)Cl
• IUPAC Name: 3-(3,4-dichlorophenyl)propanoic acid
• InChIKey: NHYJRLYFKZYPMO-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
• Isomeric SMILES: C1=CC(=C(C=C1CCC(=O)O)Cl)Cl
• Molecular Weight: 219.06
• Reaxy-Rn: 2107507
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2107507&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Dichlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 217.99 Da
• Monoisotopic Mass: 217.99 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 184.000
• 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 ≥96% 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 25173-68-6, the molecular formula is C9H8Cl2O2, and the molecular weight is 219.06 g/mol. InChIKey NHYJRLYFKZYPMO-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.