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| CAS No.: | 123036-51-1 |
|---|---|
| Name: | 3-Aminophenylacetic acid, N-BOC protected |
| Article Data: | 5 |
| Molecular Structure: | |
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| Formula: | C13H17NO4 |
| Molecular Weight: | 251.282 |
| Synonyms: | {3-[(tert-butoxycarbonyl)amino]phenyl}acetic acid;Benzeneacetic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-; |
| Density: | 1.22 g/cm3 |
| Melting Point: | 100-102 °C |
| Boiling Point: | 355.6 °C at 760 mmHg |
| Flash Point: | 168.9 °C |
| Hazard Symbols: | Xi |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 75.63000 |
| LogP: | 2.73370 |
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- Total:17 Page 1 of 1 1
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Specification
The Benzeneacetic acid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-, with the CAS registry number 123036-51-1, has the systematic name of {3-[(tert-butoxycarbonyl)amino]phenyl}acetic acid. It is a kind of irritant chemical, and the molecular formula of the chemical is C13H17NO4.
The characteristics of Benzeneacetic acid,3-[[(1,1-dimethylethoxy)carbonyl]amino]- are as followings: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): -0.76; (5)ACD/BCF (pH 5.5): 1.76; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 22.83; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 67.24 cm3; (15)Molar Volume: 205.8 cm3; (16)Polarizability: 26.65×10-24cm3; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.22 g/cm3; (19)Flash Point: 168.9 °C; (20)Enthalpy of Vaporization: 63.39 kJ/mol; (21)Boiling Point: 355.6 °C at 760 mmHg; (22)Vapour Pressure: 1.13E-05 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)Nc1cc(ccc1)CC(=O)O
(2)InChI: InChI=1/C13H17NO4/c1-13(2,3)18-12(17)14-10-6-4-5-9(7-10)8-11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16)
(3)InChIKey: RGLDALVJLSFYMV-UHFFFAOYAM