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| CAS No.: | 163061-19-6 |
|---|---|
| Name: | N-BOC-L-PHENYLGLYCINAL |
| Article Data: | 24 |
| Molecular Structure: | |
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| Formula: | C13H17NO3 |
| Molecular Weight: | 235.283 |
| Synonyms: | Carbamicacid, (2-oxo-1-phenylethyl)-, 1,1-dimethylethyl ester, (S)-;Carbamic acid,[(1S)-2-oxo-1-phenylethyl]-, 1,1-dimethylethyl ester (9CI);N-(tert-Butoxylcarbonyl)-L-phenylglycinal;tert-butyl [(1S)-2-oxo-1-phenylethyl]carbamate;carbamic acid, N-[(1S)-2-oxo-1-phenylethyl]-, 1,1-dimethylethyl ester;tert-butyl [(1S)-2-oxo-1-phenylethyl]carbamate; |
| Density: | 1.093 g/cm3 |
| Boiling Point: | 356.67 °C at 760 mmHg |
| Flash Point: | 169.508 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 20/21/22-36/37/38-43 |
| Safety: | 26 |
| PSA: | 55.40000 |
| LogP: | 2.84220 |
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Specification
The Carbamic acid,N-[(1S)-2-oxo-1-phenylethyl]-, 1,1-dimethylethyl ester, with the CAS registry number 163061-19-6, has the systematic name of tert-butyl [(1S)-2-oxo-1-phenylethyl]carbamate. It is a kind of organics, and should be stored at dry and cool environment, the molecular formula of this chemical is C13H17NO3.
The physical properties of Carbamic acid,N-[(1S)-2-oxo-1-phenylethyl]-, 1,1-dimethylethyl ester are as followings: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 116; (6)ACD/BCF (pH 7.4): 116; (7)ACD/KOC (pH 5.5): 1045; (8)ACD/KOC (pH 7.4): 1045; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.4 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 64.492 cm3; (15)Molar Volume: 215.198 cm3; (16)Polarizability: 25.566×10-24cm3; (17)Surface Tension: 39.099 dyne/cm; (18)Density: 1.093 g/cm3; (19)Flash Point: 169.508 °C; (20)Enthalpy of Vaporization: 60.196 kJ/mol; (21)Boiling Point: 356.67 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@H](C=O)c1ccccc1
(2)InChI: InChI=1/C13H17NO3/c1-13(2,3)17-12(16)14-11(9-15)10-7-5-4-6-8-10/h4-9,11H,1-3H3,(H,14,16)/t11-/m1/s1
(3)InChIKey: PEVGKAAGTGDOGA-LLVKDONJBU