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Substance Name: 1,1,1-Trichloro-2-propanol
RN: 76-00-6
UNII: 63H9A1KXE5
InChIKey: HCMBPASAOZIEDZ-UHFFFAOYSA-N

Molecular Formula

  • C3-H5-Cl3-O

Molecular Weight

  • 163.43
 
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Names and Synonyms

Name of Substance

  • 1,1,1-Trichloro-2-propanol

Synonyms

  • 1,1,1-Trichloro-2-propanol
  • 1,1,1-Trichloroisopropyl alcohol
  • 2,2,2-Trichloro-1-methylethanol
  • 3-01-00-01474 (Beilstein Handbook Reference)
  • BRN 1734805
  • EINECS 200-924-6
  • Isopral
  • NSC 136556
  • Trichloro-2-propanol
  • Trichloroisopropanol
  • UNII-63H9A1KXE5

Systematic Names

  • 1,1,1-Trichloropropan-2-ol
  • 2-Propanol, 1,1,1-trichloro-

Registry Numbers

CAS Registry Number

  • 76-00-6

FDA UNII

  • 63H9A1KXE5

System Generated Number

  • 0000076006

Structure Descriptors

InChI

1S/C3H5Cl3O/c1-2(7)3(4,5)6/h2,7H,1H3

InChIKey

HCMBPASAOZIEDZ-UHFFFAOYSA-N

Smiles

C(Cl)(Cl)(Cl)[C@@H](O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo unreported 90mg/kg (90mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
dog LDLo unreported 93mg/kg (93mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
frog LDLo unreported 143mg/kg (143mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
mouse LDLo subcutaneous 500mg/kg (500mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) "Pharmakologische Prufung von Analgetika, Dissertation," Herrlen, G., Pharmakologischen Institut der Universitat Tubingen, Fed. Rep. Ger., 1933Vol. -, Pg. -, 1933.
rabbit LDLo unreported 200mg/kg (200mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1289, 1935.
rat LD50 oral 1gm/kg (1000mg/kg)   Journal of Pharmacology and Experimental Therapeutics. Vol. 63, Pg. 183, 1938.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 50.5 deg C   EXP
Boiling Point 163 deg C   EXP
log P (octanol-water) 1.630 (none)   EST
Water Solubility 2.86E+04 mg/L   EXP
Atmospheric OH Rate Constant 7.76E-13 cm3/molecule-sec 25 EST

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