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13893-53-3

Basic Information
CAS No.: 13893-53-3
Name: Butanenitrile,2-amino-2,3-dimethyl-
Molecular Structure:
Molecular Structure of 13893-53-3 (Butanenitrile,2-amino-2,3-dimethyl-)
Formula: C6H12N2
Molecular Weight: 112.17
Synonyms: Butyronitrile,2-amino-2,3-dimethyl- (8CI);2-Amino-2,3-dimethylbutanenitrile;AC 94149;
EINECS:
Density: 0.896 g/cm3
Melting Point:
Boiling Point: 173.5 °C at 760 mmHg
Flash Point: 58.8 °C
Solubility:
Appearance: colourless to light yellow liquid
Hazard Symbols:
Risk Codes:
Safety:
Transport Information:
PSA: 49.81000
LogP: 1.58368
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Specification

The CAS register number of 2-Amino-2,3-dimethylbutyronitrile is 13893-53-3. It also can be called as Butanenitrile, 2-amino-2,3-dimethyl- and the IUPAC name about this chemical is 2-amino-2,3-dimethylbutanenitrile. The molecular formula about this chemical is C6H12N2 and molecular weight is 112.17.

Physical properties about 2-Amino-2,3-dimethylbutyronitrile are: (1)ACD/LogP: 0.21; (2)ACD/LogD (pH 5.5): 0.04; (3)ACD/LogD (pH 7.4): 0.2; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 20.83; (7)ACD/KOC (pH 7.4): 30.62; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 27.03Å2; (12)Index of Refraction: 1.443; (13)Molar Refractivity: 33.21 cm3; (14)Molar Volume: 125 cm3; (15)Polarizability: 13.16x10-24cm3; (16)Surface Tension: 33.4 dyne/cm; (17)Enthalpy of Vaporization: 40.99 kJ/mol; (18)Boiling Point: 173.5 °C at 760 mmHg; (19)Vapour Pressure: 1.26 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CC(N)(C)C(C)C
(2)InChI: InChI=1/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3
(3)InChIKey: CAOHBROWLMCZRP-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3
(5)Std. InChIKey: CAOHBROWLMCZRP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 skin 95mg/kg (95mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0540156,