CAS No.130013-83-1,Boc-L-Ala-nitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	130013-83-1
Name:	Boc-L-Ala-nitrile
Article Data:	16

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

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Specification

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