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| CAS No.: | 83948-53-2 |
|---|---|
| Name: | tert-Butyl 3-bromopropylcarbamate |
| Molecular Structure: | |
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| Formula: | C8H16BrNO2 |
| Molecular Weight: | 238.125 |
| Synonyms: | Carbamicacid, (3-bromopropyl)-, 1,1-dimethylethyl ester (9CI);(3-Bromopropyl)carbamicacid 1,1-dimethylethyl ester;(3-Bromopropyl)carbamic acid tert-butyl ester;1,1-Dimethylethyl (3-bromopropyl)carbamate;1-[(tert-Butoxycarbonyl)amino]-3-bromopropane;3-(BOC-amino)propyl bromide;3-Bromo-N-(tert-butoxycarbonyl)propylamine;3-Bromopropylcarbamic acidtert-butyl ester;3-[(tert-Butoxycarbonyl)amino]propyl bromide;N-(3-Bromopropyl)-N-[(1,1-dimethylethoxy)carbonyl]amine;N-(3-Bromopropyl)carbamic acid tert-butyl ester;N-(tert-Butyloxycarbonyl)-3-bromopropylamine;N-Boc-3-bromopropanamine;N-Boc-3-bromopropylamine;N-tert-Butoxycarbonyl-3-bromopropylamine;tert-Butyl (3-bromopropyl)carbamate; |
| Density: | 1.279 g/cm3 |
| Melting Point: | 37-39 °C |
| Boiling Point: | 285.286 °C at 760 mmHg |
| Flash Point: | 126.337 °C |
| Appearance: | White low melting solid |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 22-36/37/38 |
| Safety: | 26 |
| PSA: | 38.33000 |
| LogP: | 2.68700 |
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Specification
The tert-Butyl 3-bromopropylcarbamate with the CAS number 83948-53-2 is also called Carbamic acid,N-(3-bromopropyl)-, 1,1-dimethylethyl ester. Both the systematic name and IUPAC name are tert-butyl N-(3-bromopropyl)carbamate. Its molecular formula is C8H16BrNO2. This chemical should be stored at 2-8°C. It is white low melting solid.
The properties of the tert-Butyl 3-bromopropylcarbamate are: (1)ACD/LogP: 2.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.371; (4)ACD/LogD (pH 7.4): 2.371; (5)ACD/BCF (pH 5.5): 37.319; (6)ACD/BCF (pH 7.4): 37.319; (7)ACD/KOC (pH 5.5): 464.304; (8)ACD/KOC (pH 7.4): 464.3; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.33Å2; (13)Index of Refraction: 1.473; (14)Molar Refractivity: 52.179 cm3; (15)Molar Volume: 186.118 cm3; (16)Polarizability: 20.685×10-24cm3; (17)Surface Tension: 34.282 dyne/cm; (18)Enthalpy of Vaporization: 52.432 kJ/mol; (19)Vapour Pressure: 0.003 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)NCCCBr
(2)InChI: InChI=1/C8H16BrNO2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6H2,1-3H3,(H,10,11)
(3)InChIKey: IOKGWQZQCNXXLD-UHFFFAOYAN