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CAS No.: 76-00-6
Name: 1,1,1-TRICHLORO-2-PROPANOL
Article Data: 20
Molecular Structure:
Molecular Structure of 76-00-6 (1,1,1-TRICHLORO-2-PROPANOL)
Formula: C3H5Cl3O
Molecular Weight: 163.431
Synonyms: 2,2,2-Trichloro-1-methylethanol;2-Propanol,1,1,1-trichloro;1,1,1-Trichlor-propan-2-ol;1,1,1-Trichloro-2-propanol;1,1,1-trichloro-propan-2-ol;2-Propanol, 1,1,1-trichloro-;Isopral;1,1,1-Trichloroisopropyl alcohol;Trichloroisopropanol;Trichloro-2-propanol;EINECS 200-924-6;
Density: 1.483g/cm3
Melting Point: 50.5°C
Boiling Point: 164.7°Cat760mmHg
Flash Point: 82.2°C
Safety: Moderately toxic by subcutaneous route. See also ALCOHOL, DENATURED; ALCOHOLS, C6-12; ALCOHOLS, C9-11; ALCOHOLS, C12-13, ETHOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED; ALCOHOLS, C12-16, ETHOXYLATED; ALCOHOLS, C14-15, ETHOXYLATED; ALCOHOLS, C16-18, ETHOXYLATED; ALCOHOLS, C8-10, ETHOXYLATED PROPOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED PROPOXYLATED; ALCOHOLS, N.O.S. and CHLORINATED HYDROCARBONS, ALIPHATIC.
PSA: 20.23000
LogP: 1.73740
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Chemistry

Molecule structure of Isopral (CAS NO.76-00-6) :

IUPAC Name: 1,1,1-trichloropropan-2-ol 
Molecular Weight: 163.4302 g/mol
Molecular Formula: C3H5Cl3O 
Density: 1.483 g/cm3 
Boiling Point: 164.7 °C at 760 mmHg 
Flash Point: 82.2 °C
Index of Refraction: 1.492
Molar Refractivity: 31.95 cm3
Molar Volume: 110.1 cm3
Polarizability: 12.66×10-24 cm3
Surface Tension: 39.4 dyne/cm 
Enthalpy of Vaporization: 46.72 kJ/mol
Vapour Pressure: 0.655 mmHg at 25 °C
XLogP3-AA: 1.8
H-Bond Donor: 1
H-Bond Acceptor: 1
Exact Mass: 161.940598
MonoIsotopic Mass: 161.940598
Topological Polar Surface Area: 20.2
Heavy Atom Count: 7
Complexity: 57.7
Canonical SMILES: CC(C(Cl)(Cl)Cl)O
InChI: InChI=1S/C3H5Cl3O/c1-2(7)3(4,5)6/h2,7H,1H3
InChIKey: HCMBPASAOZIEDZ-UHFFFAOYSA-N
EINECS of Isopral (CAS NO.76-00-6) : 200-924-6

Toxicity Data With Reference

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.

Safety Profile

Moderately toxic by subcutaneous route. See also ALCOHOL, DENATURED; ALCOHOLS, C6-12; ALCOHOLS, C9-11; ALCOHOLS, C12-13, ETHOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED; ALCOHOLS, C12-16, ETHOXYLATED; ALCOHOLS, C14-15, ETHOXYLATED; ALCOHOLS, C16-18, ETHOXYLATED; ALCOHOLS, C8-10, ETHOXYLATED PROPOXYLATED; ALCOHOLS, C12-15, ETHOXYLATED PROPOXYLATED; ALCOHOLS, N.O.S. and CHLORINATED HYDROCARBONS, ALIPHATIC.

Specification

 Isopral (CAS NO.76-00-6) is also called 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 ; NSC 136556 ; Trichloro-2-propanol ; Trichloroisopropanol ; 1,1,1-Trichloropropan-2-ol ; 2-Propanol, 1,1,1-trichloro- .