5-chloro-1,3-benzoxazol-2-ol

• ChemBase ID: 164721
• Molecular Formular: C7H4ClNO2
• Molecular Mass: 169.56516
• Monoisotopic Mass: 168.99305605
• SMILES: c1c(cc2c(c1)oc(n2)O)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc(o2)O
• InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
• InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1,3-benzoxazol-2-ol
• IUPAC Traditional name: parafon
• Synonyms: 4-Bromo-2-(p-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile; AC 303-630; AC 303630; CL 303630; Chlorfenapyr; Citrex (acaricide); Kotetsu; Mystox MP; Phantom; Pirate 3F; Pylon; Rampage; Secure 360SC Insecticide-Miticide; Stealth; Chlorfenapyr

Database IDs

• CAS Number: 122453-73-0
• PubChem SID: 162258856
• PubChem CID: 2733

CALCULATED PROPERTIES

• Acid pKa: 7.02341
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2923524
• LogD (pH = 7.4): 1.8195919
• Log P: 2.3045948
• Molar Refractivity: 38.9821 cm^3
• Polarizability: 16.33028 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 100-102°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - C428500

Chlorfenapyr is a halogenated pyrrole based pro-insecticide. Chlorfenapyr functions by metabolizing into an active insecticide after entering the host. Chlorfenapyr is used primarily as a means of pest control on cotton.

REFERENCES

• Lovell, J.B. et al.: Bright. Crop Prot. Pests Dis., 1, 37 (1990)
• Wier, A.T. et al.: J. Agric. Entemol., 11, 311 (1990)
• Black, B.C. et al.: Pest. Biochem. Physiol., 50, 115 (1990)