Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Benzeneacetic acid,3-[[(1,1-dimethylethoxy)carbonyl]amino]- |
EINECS | N/A |
CAS No. | 123036-51-1 | Density | 1.22 g/cm3 |
PSA | 75.63000 | LogP | 2.73370 |
Solubility | N/A | Melting Point |
100-102 °C |
Formula | C13H17NO4 | Boiling Point | 355.6 °C at 760 mmHg |
Molecular Weight | 251.282 | Flash Point | 168.9 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes |
Xi:Irritant; |
|
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
{3-[(tert-butoxycarbonyl)amino]phenyl}acetic acid;Benzeneacetic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-; |
Article Data | 5 |
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