Molecule structure of 3-Amino-1-trichloro-2-propanol (CAS NO.35695-70-6) :
IUPAC Name: 3-amino-1,1,1-trichloropropan-2-ol
Molecular Weight: 178.44484 g/mol
Molecular Formula: C3H6Cl3NO
Density: 1.567 g/cm3
Boiling Point: 274.9 °C at 760 mmHg
Flash Point: 120 °C
Index of Refraction: 1.535
Molar Refractivity: 35.48 cm3
Molar Volume: 113.8 cm3
Polarizability: 14.06*10-24 cm3
Surface Tension: 51.6 dyne/cm
Enthalpy of Vaporization: 59.59 kJ/mol
Vapour Pressure: 0.000665 mmHg at 25 °C
XLogP3-AA: 0.5
H-Bond Donor: 2
H-Bond Acceptor: 2
Rotatable Bond Count: 1
Exact Mass: 176.951497
MonoIsotopic Mass: 176.951497
Topological Polar Surface Area: 46.3
Heavy Atom Count: 8
Complexity: 71.4
Canonical SMILES: C(C(C(Cl)(Cl)Cl)O)N
InChI: InChI=1S/C3H6Cl3NO/c4-3(5,6)2(8)1-7/h2,8H,1,7H2
InChIKey of 3-Amino-1-trichloro-2-propanol (CAS NO.35695-70-6) : PUFKULWKRHGOIL-UHFFFAOYSA-N
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intravenous | 301mg/kg (301mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: OTHER CHANGES | Shikoku Igaku Zasshi. Shikoku Medical Journal. Vol. 28, Pg. 231, 1972. |
mouse | LD50 | oral | > 4gm/kg (4000mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: OTHER CHANGES | Shikoku Igaku Zasshi. Shikoku Medical Journal. Vol. 28, Pg. 231, 1972. |
mouse | LD50 | subcutaneous | 1556mg/kg (1556mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: OTHER CHANGES | Shikoku Igaku Zasshi. Shikoku Medical Journal. Vol. 28, Pg. 231, 1972. |
Poison by intravenous route. Moderately toxic by subcutaneous route. When heated to decomposition it emits very toxic fumes of Cl− and NOx.
3-Amino-1-trichloro-2-propanol (CAS NO.35695-70-6) is also called 3-04-00-00764 (Beilstein Handbook Reference) ; BRN 1737809 ; TCA-PR ; 2-Propanol, 3-amino-1,1,1-trichloro- ; Propanol, 3-amino-1-trichloro- .
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