CAS No.51779-32-9,Di-tert-butyl iminodicarboxylate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	51779-32-9
Name:	Di-tert-butyl iminodicarboxylate
Article Data:	9

Formula:	C₁₀H₁₉NO₄
Molecular Weight:	217.265
Synonyms:	Imidodicarbonicacid, bis(1,1-dimethylethyl) ester (9CI);Imidodicarboxylic acid, di-tert-butylester (7CI);Bis(Boc)amine;Bis(tert-butoxycarbonyl)amine;Di-tert-butylimidodicarbonate;Di-tert-butyl imidodicarboxylate;Di-tert-butyliminodicarboxylate;Iminodicarboxylic acid di(tert-butyl) ester;NSC 131088;Di-tert-Butyl iminodicarboxylate;
EINECS:	000-000-0
Density:	1.037 g/cm₃
Melting Point:	114-117 °C
Boiling Point:	273.821 °C at 760 mmHg
Flash Point:	119.403 °C
Solubility:	Insoluble in water.
Appearance:	white to faint yellow powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	64.63000
LogP:	2.83710

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Specification

The Imidodicarbonic acid,1,3-bis(1,1-dimethylethyl) ester, with the CAS registry number 51779-32-9, is also known as Di-tert-Butyl iminodicarboxylate. It belongs to the product categories of Pharmacetical; Aliphatics; Amination and Synthetic Organic Chemistry. Its EINECS registry number is 000-000-0. This chemical's molecular formula is C₁₀H₁₉NO₄ and molecular weight is 217.26. What's more, its IUPAC name is tert-Butyl N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate. This chemical is white to faint yellow powder and you should keep it at 2-8 °C.

Physical properties about Imidodicarbonic acid,1,3-bis(1,1-dimethylethyl) ester are: (1)ACD/LogP: 2.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.285; (4)ACD/LogD (pH 7.4): 2.229; (5)ACD/BCF (pH 5.5): 32.103; (6)ACD/BCF (pH 7.4): 28.218; (7)ACD/KOC (pH 5.5): 416.665; (8)ACD/KOC (pH 7.4): 366.239; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 64.63 Å²; (13)Index of Refraction: 1.442; (14)Molar Refractivity: 55.454 cm³; (15)Molar Volume: 209.48 cm³; (16)Polarizability: 21.984 × 10^-24cm³; (17)Surface Tension: 31.841 dyne/cm; (18)Density: 1.037 g/cm³; (19)Flash Point: 119.403 °C; (20)Enthalpy of Vaporization: 51.218 kJ/mol; (21)Boiling Point: 273.821 °C at 760 mmHg; (22)Vapour Pressure: 0.006 mmHg at 25 °C ; (23)Melting point: 114-117 °C.

Preparation ofImidodicarbonic acid,1,3-bis(1,1-dimethylethyl) ester: this chemical is prepared by reaction of 2-Methyl-propan-2-ol with Carbonyl isocyanate isothiocyanate.

The reaction occurs with reagent petroleum ether at temperature of 5 °C. The yield is 55%.

Uses of Imidodicarbonic acid,1,3-bis(1,1-dimethylethyl) ester: it is used to produce other chemicals. For example, it is used to produce N,N-di-tert-butoxycarbonyl-N-allylamine.

The reaction occurs with reagent K₂CO₃ and solvent Dimethylformamide at ambient temperature for 2 hours. The yield is 86%.

When you are dealing with this chemical, you should be very careful. This chemical is irritant and may cause inflammation to the skin; eyes; respiratory system or other mucous membranes. Therefore, you should wear suitable gloves and eye/face protection and if in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(C)(C)OC(=O)NC(=O)OC(C)(C)C
(2) InChI: InChI=1S/C10H19NO4/c1-9(2,3)14-7(12)11-8(13)15-10(4,5)6/h1-6H3,(H,11,12,13)
(3) InChIKey: XCAQIUOFDMREBA-UHFFFAOYSA-N