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CAS No.: | 130013-83-1 |
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Name: | Boc-L-Ala-nitrile |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C8H14N2O2 |
Molecular Weight: | 170.211 |
Synonyms: | Carbamicacid, (1-cyanoethyl)-, 1,1-dimethylethyl ester, (S)-;Carbamic acid,[(1S)-1-cyanoethyl]-, 1,1-dimethylethyl ester (9CI);tert-Butyl((S)-1-cyanoethyl)carbamate; |
Density: | 1.021 g/cm3 |
Melting Point: | 105-108 °C |
Boiling Point: | 277 °C |
Flash Point: | 121 °C |
Appearance: | White to off-white powder |
PSA: | 62.12000 |
LogP: | 1.81408 |
The Boc-L-Ala-nitrile is an organic compound with the formula C8H14N2O2. The systematic name of this chemical is tert-butyl (1-cyanoethyl)carbamate. With the CAS registry number 130013-83-1, it is also named as carbamic acid, (1-cyanoethyl)-, 1,1-dimethylethyl ester. The product's category is N-BOC.
Physical properties about Boc-L-Ala-nitrile are: (1)ACD/LogP: 0.94; (2)ACD/LogD (pH 5.5): 0.94; (3)ACD/LogD (pH 7.4): 0.94; (4)ACD/BCF (pH 5.5): 3.04; (5)ACD/BCF (pH 7.4): 3.04; (6)ACD/KOC (pH 5.5): 77.23; (7)ACD/KOC (pH 7.4): 77.09; (8)#H bond acceptors: 4; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 53.33 Å2; (12)Index of Refraction: 1.444; (13)Molar Refractivity: 44.31 cm3; (14)Molar Volume: 166.6 cm3; (15)Polarizability: 17.56×10-24cm3; (16)Surface Tension: 34.4 dyne/cm; (17)Density: 1.021 g/cm3; (18)Flash Point: 121.3 °C; (19)Enthalpy of Vaporization: 51.55 kJ/mol; (20)Boiling Point: 276.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00466 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NC(C#N)C
(2)InChI: InChI=1/C8H14N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11)
(3)InChIKey: RPKPFOKNXKRFTD-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H14N2O2/c1-6(5-9)10-7(11)12-8(2,3)4/h6H,1-4H3,(H,10,11)
(5)Std. InChIKey: RPKPFOKNXKRFTD-UHFFFAOYSA-N