2-Chloro-5-hydroxybenzoic acid - ≥97% , CAS No.56961-30-9

CAS: 56961-30-9 Cat. No.: C124717 Formule: C₇H₅ClO₃ Poids moléculaire: 172.57 Numéro CE: 629-948-9

GRADE & PURITY ≥97%

Synonyms

2-Chloro-5-hydroxybenzoic acid | 2-chloro-5-hydroxy-benzoic acid | FT-0682366 | SCHEMBL201278 | Z1201622697 | FS-2095 | CL8039 | 2-Chloro-5-hydroxybenzene carboxylic acid | AKOS005257970 | AM808243 | UTVCLUZQPSRKMY-UHFFFAOYSA-N | DTXSID90332488 | 2-chloro

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonymes

2-Chloro-5-hydroxybenzoic acid | 2-chloro-5-hydroxy-benzoic acid | FT-0682366 | SCHEMBL201278 | Z1201622697 | FS-2095 | CL8039 | 2-Chloro-5-hydroxybenzene carboxylic acid | AKOS005257970 | AM808243 | UTVCLUZQPSRKMY-UHFFFAOYSA-N | DTXSID90332488 | 2-chloro

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Room temperature,Desiccated

Expédié en

Normal

Pureté

≥97%

Noms et identifiants

Pubchem Sid

488189882

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189882

Sourires canoniques

C1=CC(=C(C=C1O)C(=O)O)Cl

IUPAC Name

2-chloro-5-hydroxybenzoic acid

InChIKey

UTVCLUZQPSRKMY-UHFFFAOYSA-N

INCHI

1S/C7H5ClO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,(H,10,11)

Isomères SMILES

C1=CC(=C(C=C1O)C(=O)O)Cl

Poids moléculaire

172.57

Reaxy-Rn

3247353

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3247353&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxybenzoic acid derivatives
• Alternative Parents: Halobenzoic acids 2-halobenzoic acids Benzoic acids P-chlorophenols Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous halides Monocarboxylic acids and derivatives Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzoic acid - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - 4-halophenol - Benzoyl - 4-chlorophenol - 1-carboxy-2-haloaromatic compound - Phenol - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. These are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl groups.
• 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

Propriétés chimiques et physiques

• Point de fusion (°C): 178-180°C
• Poids moléculaire: 172.560 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 171.993 Da
• Monoisotopic Mass: 171.993 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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