3,5-Dichloro-4-hydroxybenzoic Acid - ≥98%(T) , CAS No.3336-41-2

CAS: 3336-41-2 Cat. No.: D154843 Summenformel: C₇H₄Cl₂O₃ Molekulargewicht: 207.01 Beilstein Registry Number: 10176 EG-Nummer: 222-071-9

GRADE & PURITY ≥98%(T)

Synonyms

3,5-Dichloro-4-hydroxybenzoic acid | 3,5-Dichloro-4-hydroxy-benzoic acid | NSC21185 | NSC-21185 | EN300-07242 | 4-hydroxy-3,5-dichloro-benzoic acid | SR-01000047708-1 | 3,5-Dichloro-4-hydroxybenzoicacid | Q27124163 | 3,5-dichloro-p-salicylic acid | D0373

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

3,5-Dichloro-4-hydroxybenzoic acid | 3,5-Dichloro-4-hydroxy-benzoic acid | NSC21185 | NSC-21185 | EN300-07242 | 4-hydroxy-3,5-dichloro-benzoic acid | SR-01000047708-1 | 3,5-Dichloro-4-hydroxybenzoicacid | Q27124163 | 3,5-dichloro-p-salicylic acid | D0373

Spezifikationen & Reinheit

≥98%(T)

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%(T)

Namen und Kennungen

Pubchem Sid

488182502

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182502

Kanonisches Lächeln

C1=C(C=C(C(=C1Cl)O)Cl)C(=O)O

IUPAC Name

3,5-dichloro-4-hydroxybenzoic acid

InChIKey

AULKDLUOQCUNOK-UHFFFAOYSA-N

INCHI

1S/C7H4Cl2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

Isomere SMILES

C1=C(C=C(C(=C1Cl)O)Cl)C(=O)O

WGK Deutschland

3

RTECS

DG7502000

Molekulargewicht

207.01

Beilstein

10176

Reaxy-Rn

2616297

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2616297&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Benzoic acids
          • Ebene6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: Hydroxybenzoic acid derivatives Halobenzoic acids 3-halobenzoic acids O-chlorophenols Dichlorobenzenes Benzoyl derivatives Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3,5-dichlorobenzoic acid - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Hydroxybenzoic acid - Benzoyl - 1,3-dichlorobenzene - 2-halophenol - 2-chlorophenol - Chlorobenzene - Halobenzene - Phenol - Aryl halide - Aryl chloride - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.
• External Descriptors: dichlorobenzene - monohydroxybenzoic acid

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

• Schmelzpunkt (°C): 264-266 °C
• Molekulargewicht: 207.010 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 205.954 Da
• Monoisotopic Mass: 205.954 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 173.000
• 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