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CAS No.: | 39684-80-5 |
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Name: | tert-Butyl N-(2-bromoethyl)carbamate |
Article Data: | 139 |
Molecular Structure: | |
Formula: | C7H14BrNO2 |
Molecular Weight: | 224.098 |
Synonyms: | Carbamicacid, (2-bromoethyl)-, 1,1-dimethylethyl ester (9CI);(2-Bromoethyl)carbamicacid tert-butyl ester;1,1-Dimethylethyl (2-bromoethyl)carbamate;2-(Boc-amino)ethyl bromide;2-(N-Boc-amino)ethyl bromide;2-Bromo-1-[(tert-butoxycarbonyl)amino]ethane;2-Bromo-N-(tert-butoxycarbonyl)ethanamine;2-[(tert-Butoxycarbonyl)amino]ethylbromide;N-(2-Bromoethyl)-(tert-butoxycarbonyl)amine;N-(2-Bromoethyl)carbamic acidtert-butyl ester;N-(tert-Butoxycarbonyl)-2-bromoethylamine;N-Boc-2-bromoethanamine;tert-Butyl (2-bromoethyl)carbamate;tert-Butyl N-(2-bromoethyl)carbamate; |
Density: | 1.321 g/cm3 |
Melting Point: | 30-32 °C(lit.) |
Boiling Point: | 262.288 °C at 760 mmHg |
Flash Point: | 112.428 °C |
Appearance: | White solid |
Hazard Symbols: | Xn |
Risk Codes: | 22-36/37/38 |
Safety: | 26 |
PSA: | 38.33000 |
LogP: | 2.29690 |
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The Carbamic acid,N-(2-bromoethyl)-, 1,1-dimethylethyl ester with the CAS number 39684-80-5 is also called (2-Bromoethyl)carbamicacid tert-butyl ester. Both the systematic name and IUPAC name are tert-butyl N-(2-bromoethyl)carbamate. Its molecular formula is C7H14BrNO2. The product category is Miscellaneous Reagents. This chemical should be stored at −20°C.
The properties of the Carbamic acid,N-(2-bromoethyl)-, 1,1-dimethylethyl ester are: (1)ACD/LogP: 1.96; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.961; (4)ACD/LogD (pH 7.4): 1.961; (5)ACD/BCF (pH 5.5): 18.224; (6)ACD/BCF (pH 7.4): 18.223; (7)ACD/KOC (pH 5.5): 277.96; (8)ACD/KOC (pH 7.4): 277.948; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 38.33 Å2; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 47.546 cm3; (15)Molar Volume: 169.611 cm3; (16)Polarizability: 18.849×10-24cm3; (17)Surface Tension: 34.335 dyne/cm; (18)Enthalpy of Vaporization: 50.006 kJ/mol; (19)Vapour Pressure: 0.011 mmHg at 25°C.
While using this chemical, you should be very cautious. This chemical is harmful if swallowed. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. 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)NCCBr
(2)InChI: InChI=1/C7H14BrNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
(3)InChIKey: TZRQZPMQUXEZMC-UHFFFAOYAQ