1-(3,4-Dichlorophenyl)cyclopropanecarboxylic acid - ≥98% , CAS No.342386-78-1

CAS: 342386-78-1 Cat. No.: D588791 Molecular Weight: 231.07 EC Number: 958-203-3

GRADE & PURITY ≥98%

Synonyms

1-(3,4-Dichlorophenyl)cyclopropanecarboxylic acid, AldrichCPR | SCHEMBL301864 | 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid | AS-68164 | Z385450458 | W17966 | AB90489 | MFCD00461541 | EN300-197364 | 1-(3,4-Dichlorophenyl)cyclopropanecarboxylic ac

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1-(3, 4-Dichlorophenyl)cyclopropanecarboxylic acid, AldrichCPR | SCHEMBL301864 | 1-(3, 4-dichlorophenyl)cyclopropane-1-carboxylic acid | AS-68164 | Z385450458 | W17966 | AB90489 | MFCD00461541 | EN300-197364 | 1-(3, 4-Dichlorophenyl)cyclopropanecarboxylic ac

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1CC1(C2=CC(=C(C=C2)Cl)Cl)C(=O)O
• IUPAC Name: 1-(3,4-dichlorophenyl)cyclopropane-1-carboxylic acid
• InChIKey: VNBCEUVYNYCYBW-UHFFFAOYSA-N
• INCHI: 1S/C10H8Cl2O2/c11-7-2-1-6(5-8(7)12)10(3-4-10)9(13)14/h1-2,5H,3-4H2,(H,13,14)
• Isomeric SMILES: C1CC1(C2=CC(=C(C=C2)Cl)Cl)C(=O)O
• Molecular Weight: 231.07
• Reaxy-Rn: 4249979
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4249979&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Cyclopropanecarboxylic acids Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Aryl chloride - Aryl halide - Cyclopropanecarboxylic acid - Cyclopropanecarboxylic acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organochloride - Organic oxide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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: 231.070 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.99 Da
• Monoisotopic Mass: 229.99 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 251.000
• 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