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| CAS No.: | 65564-05-8 |
|---|---|
| Name: | 3-[(Benzyloxycarbonyl)amino]propionaldehyde |
| Article Data: | 43 |
| Molecular Structure: | |
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| Formula: | C11H13NO3 |
| Molecular Weight: | 207.229 |
| Synonyms: | Carbamicacid, (3-oxopropyl)-, phenylmethyl ester (9CI);3-(Benzyloxycarbonylamino)-1-propanal;3-(Benzyloxycarbonylamino)propanal;3-(Benzyloxycarbonylamino)propionaldehyde;3-[N-(Benzyloxycarbonyl)amino]propanal;3-[(Benzyloxycarbonyl)amino]propionaldehyde; |
| Density: | 1.142 g/cm3 |
| Melting Point: | 52-57 °C(lit.) |
| Boiling Point: | 370.057 °C at 760 mmHg |
| Flash Point: | 177.605 °C |
| Appearance: | White to yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| PSA: | 55.40000 |
| LogP: | 1.89270 |
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Specification
The 3-[(Benzyloxycarbonyl)amino]propionaldehyde, with the CAS registry number 65564-05-8, is also known as 3-[(Benzyloxycarbonyl)amino]-1-propanal. This chemical's molecular formula is C11H13NO3 and molecular weight is 207.23. What's more, its systematic name is Benzyl (3-oxopropyl)carbamate. This chemcial should be sealed and stored in a cool and dry place. It is used in organic synthesis.
Physical properties of 3-[(Benzyloxycarbonyl)amino]propionaldehyde are: (1)ACD/LogP: 1.303; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.30; (4)ACD/LogD (pH 7.4): 1.30; (5)ACD/BCF (pH 5.5): 5.76; (6)ACD/BCF (pH 7.4): 5.76; (7)ACD/KOC (pH 5.5): 121.89; (8)ACD/KOC (pH 7.4): 121.89; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 55.4 Å2; (13)Index of Refraction: 1.521; (14)Molar Refractivity: 55.257 cm3; (15)Molar Volume: 181.388 cm3; (16)Polarizability: 21.906×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.142 g/cm3; (19)Flash Point: 177.605 °C; (20)Enthalpy of Vaporization: 61.691 kJ/mol; (21)Boiling Point: 370.057 °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=CCCNC(=O)OCc1ccccc1
(2)Std. InChI: InChI=1S/C11H13NO3/c13-8-4-7-12-11(14)15-9-10-5-2-1-3-6-10/h1-3,5-6,8H,4,7,9H2,(H,12,14)
(3)Std. InChIKey: PQMOZOQTXKMYSK-UHFFFAOYSA-N