4-Chloro-3-(3,4-methylenedioxyphenyl)benzoic acid - ≥97% , CAS No.1181596-03-1

CAS: 1181596-03-1 Cat. No.: C179854 Molecular Weight: 276.7 PubChem CID: 39233116

GRADE & PURITY ≥97%

Synonyms

1181596-03-1|3-(Benzo[d][1,3]dioxol-5-yl)-4-chlorobenzoic acid|4-Chloro-3-(3,4-methylenedioxyphenyl)benzoic acid|3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid|3-(Benzo[d][1,3]dioxol-5-yl)-4-chlorobenzoicacid|DTXSID30653543|MFCD11933784|BS-26308|3-(2H-1,3-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1181596-03-1 | 3-(Benzo[d][1, 3]dioxol-5-yl)-4-chlorobenzoic acid | 4-Chloro-3-(3, 4-methylenedioxyphenyl)benzoic acid | 3-(1, 3-benzodioxol-5-yl)-4-chlorobenzoic acid | 3-(Benzo[d][1, 3]dioxol-5-yl)-4-chlorobenzoicacid | DTXSID30653543 | MFCD11933784 | BS-26308 | 3-(2H-1, 3-

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1OC2=C(O1)C=C(C=C2)C3=C(C=CC(=C3)C(=O)O)Cl
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
• InChIKey: NTLUFPJEGYDILE-UHFFFAOYSA-N
• INCHI: 1S/C14H9ClO4/c15-11-3-1-9(14(16)17)5-10(11)8-2-4-12-13(6-8)19-7-18-12/h1-6H,7H2,(H,16,17)
• Isomeric SMILES: C1OC2=C(O1)C=C(C=C2)C3=C(C=CC(=C3)C(=O)O)Cl
• PubChem CID: 39233116
• Molecular Weight: 276.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 4-halobenzoic acids Benzoic acids Benzodioxoles Benzoyl derivatives Chlorobenzenes Aryl chlorides Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzodioxole - Benzoic acid - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Oxacycle - Organoheterocyclic compound - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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: 276.670 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 276.019 Da
• Monoisotopic Mass: 276.019 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 348.000
• 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