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Substance Name: 5-Chlorosalicylic acid
RN: 321-14-2
UNII: J2YFG68VCZ
InChIKey: NKBASRXWGAGQDP-UHFFFAOYSA-N

Note

  • Major metabolite of meseclazone.

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H5-Cl-O3

Molecular Weight

  • 172.5665
 
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Names and Synonyms

Name of Substance

  • 5-Chlorosalicylic acid

Synonyms

  • 2-Hydroxy-5-chlorobenzoic acid
  • 4-10-00-00207 (Beilstein Handbook Reference)
  • 5 CSA
  • 5-Chloro-2-hydroxybenzoic acid
  • 5-Chlorosalicylic acid
  • AI3-22259
  • BRN 2046665
  • CCRIS 4485
  • EINECS 206-283-9
  • NSC 30111
  • UNII-J2YFG68VCZ

Systematic Names

  • 5-Chlorosalicylic acid
  • Benzoic acid, 5-chloro-2-hydroxy-
  • Salicylic acid, 5-chloro-

Registry Numbers

CAS Registry Number

  • 321-14-2

FDA UNII

  • J2YFG68VCZ

System Generated Number

  • 0000321142

Structure Descriptors

InChI

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

InChIKey

NKBASRXWGAGQDP-UHFFFAOYSA-N

Smiles

OC(=O)c1cc(Cl)ccc1O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo intraperitoneal 250mg/kg (250mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 792, 1955.
rat LD50 oral 250mg/kg (250mg/kg)   Pharmacology: International Journal of Experimental and Clinical Pharmacology. Vol. 9, Pg. 164, 1973.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 171.5 deg C   EXP
pKa Dissociation Constant 2.65 (none) 25 EXP
log P (octanol-water) 3.09 (none)   EXP
Water Solubility 1.00E+04 mg/L 20 EXP
Vapor Pressure 2.58E-05 mm Hg 25 EST
Henry's Law Constant 1.05E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.26E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.