acide 3,6-dichloro-2-hydroxybenzoïque - ≥97% , CAS No.3401-80-7

CAS: 3401-80-7 Cat. No.: D348813 Formule: C₇H₄Cl₂O₃ Poids moléculaire: 207.01 Numéro CE: 222-275-8

GRADE & PURITY ≥97%

Synonyms

2-Oxy-3,6-dichlorobenzoic acid | AC-12116 | 3,6-Dichloro-2-hydroxybenzoic acid | 3,6-Dichloro-2-hydroxy-benzoic acid, 97% | 3,6-DICHLORO-2-HYDROXYBENZOICACID | 3-10-00-00174 (Beilstein Handbook Reference) | DTXSID9041657 | A924520 | 3,6-DICHLOROSALICYLIC

Storage

Température ambiante

Shipped In

Normal

Specifications

Synonymes

2-Oxy-3,6-dichlorobenzoic acid | AC-12116 | 3,6-Dichloro-2-hydroxybenzoic acid | 3,6-Dichloro-2-hydroxy-benzoic acid, 97% | 3,6-DICHLORO-2-HYDROXYBENZOICACID | 3-10-00-00174 (Beilstein Handbook Reference) | DTXSID9041657 | A924520 | 3,6-DICHLOROSALICYLIC

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Température ambiante

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Sourires canoniques

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

IUPAC Name

3,6-dichloro-2-hydroxybenzoic acid

InChIKey

FKIKPQHMWFZFEB-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

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

Poids moléculaire

207.01

Reaxy-Rn

2938787

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2938787&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acids
          • Level6 Dichlorobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acids
• Direct Parent: Dichlorobenzoic acids
• Alternative Parents: Salicylic acids 2-halobenzoic acids 3-halobenzoic acids Halobenzoic acids 1-carboxy-2-haloaromatic compounds Benzoyl derivatives O-chlorophenols Dichlorobenzenes M-chlorophenols 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides Vinylogous halides Vinylogous acids Monocarboxylic acids and derivatives Organic oxides Organochlorides Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2,5-dichlorobenzoic acid - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid - 3-halophenol - Benzoyl - 1-carboxy-2-haloaromatic compound - 2-halophenol - 1,4-dichlorobenzene - 3-chlorophenol - 2-chlorophenol - Chlorobenzene - Halobenzene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Aryl chloride - Aryl halide - Vinylogous acid - Vinylogous halide - Carboxylic acid - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: 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: 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

Cibles associées (humaines)

DPP4 Tclin Dipeptidyl peptidase 4 (1 Activities)

Discover Target: DPP4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Cibles associées (non humaines)

DPP4 Dipeptidyl peptidase IV (11 Activities)

Discover Target: DPP4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mécanismes d'action

Propriétés chimiques et physiques

• Point de fusion (°C): 183-195° C
• Poids moléculaire: 207.010 g/mol
• XLogP3: 2.400
• 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: 185.000
• 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

Foire aux questions

What is the purity of this product?

This product is supplied at ≥97% 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 3401-80-7, the molecular formula is C7H4Cl2O3, and the molecular weight is 207.01 g/mol. InChIKey FKIKPQHMWFZFEB-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.