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Substance Name: Chlorothymol [NF]
RN: 89-68-9
UNII: LJ25TI0CVT
InChIKey: KFZXVMNBUMVKLN-UHFFFAOYSA-N

Classification Code

  • Natural Product

Molecular Formula

  • C10-H13-Cl-O

Molecular Weight

  • 184.665
 
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Names and Synonyms

Name of Substance

  • 4-Chloro-5-methyl-2-(1-methylethyl)phenol
  • 6-Chlorothymol
  • Chlorothymol
  • Chlorothymol [NF]
  • Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-

Synonyms

  • 4-06-00-03344 (Beilstein Handbook Reference)
  • 4-Chlor-2-isopropyl-5-methylphenol
  • 4-Chloro-5-methyl-2-(1-methylethyl)phenol
  • 4-Chloro-6-isopropyl-3-methylphenol
  • 4-Chlorothymol
  • 6-Chlorothymol
  • AI3-00120
  • BRN 2084453
  • Caswell No. 216
  • Chlorothymol
  • Chlorthymol
  • EINECS 201-930-1
  • EPA Pesticide Chemical Code 080403
  • NSC 406261
  • UNII-LJ25TI0CVT

Systematic Names

  • 6-Chlorothymol
  • Phenol, 4-chloro-5-methyl-2-(1-methylethyl)-
  • Thymol, 6-chloro-

Registry Numbers

CAS Registry Number

  • 89-68-9

FDA UNII

  • LJ25TI0CVT

System Generated Number

  • 0000089689

Structure Descriptors

InChI

1S/C10H13ClO/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,12H,1-3H3

InChIKey

KFZXVMNBUMVKLN-UHFFFAOYSA-N

Smiles

c1(c(cc(C)c(c1)Cl)O)C(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 subcutaneous 2460mg/kg (2460mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE Sapporo Igaku Zasshi. Sapporo Medical Journal. Vol. 3, Pg. 73, 1952.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 63 deg C   EXP
Boiling Point 258.5 deg C   EXP
pKa Dissociation Constant 9.98 (none) 20 EXP
log P (octanol-water) 3.92 (none)   EXP
Water Solubility 1000 mg/L 25 EXP
Vapor Pressure 2.11E-03 mm Hg 25 EST
Henry's Law Constant 8.92E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.31E-11 cm3/molecule-sec 25 EST

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