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Substance Name: Clofoctol [INN]
RN: 37693-01-9
UNII: 704083NI0R
InChIKey: HQVZOORKDNCGCK-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H26-Cl2-O

Molecular Weight

  • 365.341
 
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Names and Synonyms

Name of Substance

  • Clofoctol
  • Clofoctol [INN]

Synonyms

  • 2-((2,4-Dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)phenol
  • 2-(2,4-Dichlorobenzyl)-4-(1,1,3,3-tetramethylbutyl)phenol
  • BRN 2478182
  • Clofoctol
  • Clofoctolum
  • Clofoctolum [INN-Latin]
  • EINECS 253-632-6
  • Octofene
  • UNII-704083NI0R

Systematic Names

  • alpha-(2,4-Dichlorophenyl)-4-(1,1,3,3-tetramethylbutyl)-o-cresol
  • Clofoctol
  • Phenol, 2-((2,4-dichlorophenyl)methyl)-4-(1,1,3,3-tetramethylbutyl)-

Registry Numbers

CAS Registry Number

  • 37693-01-9

FDA UNII

  • 704083NI0R

System Generated Number

  • 0037693019

Structure Descriptors

InChI

1S/C21H26Cl2O/c1-20(2,3)13-21(4,5)16-7-9-19(24)15(11-16)10-14-6-8-17(22)12-18(14)23/h6-9,11-12,24H,10,13H2,1-5H3

InChIKey

HQVZOORKDNCGCK-UHFFFAOYSA-N

Smiles

Oc1c(cc(C(C)(C)CC(C)(C)C)cc1)Cc1ccc(cc1Cl)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 oral > 4gm/kg (4000mg/kg)   United States Patent Document. Vol. #3830852,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 78 deg C   EXP
log P (octanol-water) 8.590 (none)   EST
Atmospheric OH Rate Constant 5.32E-11 cm3/molecule-sec 25 EST

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