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| CAS No.: | 171663-13-1 |
|---|---|
| Name: | TERT-BUTYL 3-BROMOBENZYLCARBAMATE |
| Article Data: | 36 |
| Molecular Structure: | |
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| Formula: | C12H16BrNO2 |
| Molecular Weight: | 286.169 |
| Synonyms: | Carbamicacid, [(3-bromophenyl)methyl]-, 1,1-dimethylethyl ester (9CI);(3-Bromobenzyl)carbamic acid tert-butyl ester;N-(3-Bromobenzyl)carbamic acidtert-butyl ester;tert-Butyl N-(3-bromobenzyl)carbamate; |
| Density: | 1.319 g/cm3 |
| Boiling Point: | 370.3 °C at 760 mmHg |
| Flash Point: | 177.8 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 38.33000 |
| LogP: | 3.86470 |
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Specification
The CAS registry number of Carbamic acid,N-[(3-bromophenyl)methyl]-, 1,1-dimethylethyl ester is 171663-13-1. The systematic name is tert-butyl (2-bromobenzyl)carbamate. In addition, the molecular formula is C12H16BrNO2 and the molecular weight is 286.16. What's more, it should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 3.66 ; (2)ACD/LogD (pH 5.5): 3.66; (3)ACD/LogD (pH 7.4): 3.66; (4)ACD/BCF (pH 5.5): 358.5; (5)ACD/BCF (pH 7.4): 358.49; (6)ACD/KOC (pH 5.5): 2344.81; (7)ACD/KOC (pH 7.4): 2344.73; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 29.54 Å2; (12)Index of Refraction: 1.533; (13)Molar Refractivity: 67.35 cm3; (14)Molar Volume: 216.8 cm3; (15)Polarizability: 26.7 ×10-24cm3; (16)Surface Tension: 38.8 dyne/cm; (17)Density: 1.319 g/cm3; (18)Flash Point: 177.8 °C; (19)Enthalpy of Vaporization: 61.72 kJ/mol; (20)Boiling Point: 370.3 °C at 760 mmHg; (21)Vapour Pressure: 1.12E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccccc1CNC(=O)OC(C)(C)C
(2)InChI: InChI=1/C12H16BrNO2/c1-12(2,3)16-11(15)14-8-9-6-4-5-7-10(9)13/h4-7H,8H2,1-3H3,(H,14,15)
(3)InChIKey: DFNZFCPEUDSNEO-UHFFFAOYAP