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| CAS No.: | 147291-66-5 |
|---|---|
| Name: | tert-Butyl 3-aminobenzylcarbamate |
| Article Data: | 28 |
| Molecular Structure: | |
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| Formula: | C12H18N2O2 |
| Molecular Weight: | 222.287 |
| Synonyms: | 3-tert-Butoxycarbonylaminomethylaniline;tert-Butyl 3-aminobenzylcarbamate;Carbamicacid, [(3-aminophenyl)methyl]-, 1,1-dimethylethyl ester (9CI);(3-Aminobenzyl)carbamic acid tert-butyl ester;1,1-Dimethylethyl3-aminobenzylcarbamate;1,1-Dimethylethyl [(3-aminophenyl)methyl]carbamate; |
| EINECS: | 200-110-4 |
| Density: | 1.095 g/cm3 |
| Melting Point: | 48.0 to 56.0 °C |
| Boiling Point: | 386.028 °C at 760 mmHg |
| Flash Point: | 187.263 °C |
| Appearance: | White to off-white powder |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 64.35000 |
| LogP: | 3.26560 |
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Specification
The cas register number of tert-Butyl 3-aminobenzylcarbamate is 147291-66-5. It also can be called as carbamic acid, N-[(3-aminophenyl)methyl]-, 1,1-dimethylethyl ester and the Systematic name about this chemical is tert-butyl N-[(3-aminophenyl)methyl]carbamate.
Physical properties about tert-Butyl 3-aminobenzylcarbamate are: (1)ACD/LogP: 1.13 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 2 ; (4)ACD/LogD (pH 7.4): 2 ; (5)ACD/BCF (pH 5.5): 9 ; (6)ACD/BCF (pH 7.4): 10; (7)ACD/KOC (pH 5.5): 169; (8)ACD/KOC (pH 7.4): 179; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 64.35Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 63.905 cm3; (15)Molar Volume: 202.904 cm3; (16)Surface Tension: 42.028 dyne/cm; (17)Density: 1.095 g/cm3; (18)Flash Point: 187.263 °C; (19)Enthalpy of Vaporization: 63.491 kJ/mol; (20)Boiling Point: 386.028 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1.SMILES: O=C(OC(C)(C)C)NCc1cc(N)ccc1
2.InChI: InChI=1/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8,13H2,1-3H3,(H,14,15)
3.InChIKey: LSOZALWRNWQPLK-UHFFFAOYAK
4.Std. InChI: InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8,13H2,1-3H3,(H,14,15).