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| CAS No.: | 170853-04-0 |
|---|---|
| Name: | TERT-BUTYL 3-FORMYLBENZYLCARBAMATE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C13H17NO3 |
| Molecular Weight: | 235.283 |
| Synonyms: | Carbamicacid, [(3-formylphenyl)methyl]-, 1,1-dimethylethyl ester (9CI);tert-Butyl3-formylbenzylcarbamate;tert-Butyl N-(3-formylbenzyl)carbamate; |
| Density: | 1.108g/cm3 |
| Melting Point: | 59 °C |
| Boiling Point: | 382.9 °C at 760 mmHg |
| Flash Point: | 185.3 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | Harmful:; ">  Harmful:; |
| PSA: | 55.40000 |
| LogP: | 2.91470 |
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Specification
The Carbamicacid, N-[(3-formylphenyl)methyl]-, 1,1-dimethylethyl ester, with CAS registry number 170853-04-0, has the systematic name of tert-butyl (3-formylbenzyl)carbamate. Besides this, it is also called 3-(Aminomethyl)benzaldehyde, N-Boc protected. And the chemical formula of this chemical is C13H17NO3.
Physical properties of Carbamicacid, N-[(3-formylphenyl)methyl]-, 1,1-dimethylethyl ester: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.76; (6)ACD/BCF (pH 7.4): 33.76; (7)ACD/KOC (pH 5.5): 432.2; (8)ACD/KOC (pH 7.4): 432.19; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 46.61 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 66.42 cm3; (15)Molar Volume: 212.2 cm3; (16)Polarizability: 26.33×10-24cm3; (17)Surface Tension: 40.5 dyne/cm; (18)Density: 1.108 g/cm3; (19)Flash Point: 185.3 °C; (20)Enthalpy of Vaporization: 63.13 kJ/mol; (21)Boiling Point: 382.9 °C at 760 mmHg; (22)Vapour Pressure: 4.58E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)NCc1cc(ccc1)C=O
(2)InChI: InChI=1/C13H17NO3/c1-13(2,3)17-12(16)14-8-10-5-4-6-11(7-10)9-15/h4-7,9H,8H2,1-3H3,(H,14,16)
(3)InChIKey: JORXNWZTJLYRQA-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-8-10-5-4-6-11(7-10)9-15/h4-7,9H,8H2,1-3H3,(H,14,16)
(5)Std. InChIKey: JORXNWZTJLYRQA-UHFFFAOYSA-N