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Benzeneacetic acid,3-[[(1,1-dimethylethoxy)carbonyl]amino]-

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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 Molecular Structure of 123036-51-1 (3-Aminophenylacetic acid, N-BOC protected) Hazard Symbols Xi
Synonyms

{3-[(tert-butoxycarbonyl)amino]phenyl}acetic acid;Benzeneacetic acid, 3-[[(1,1-dimethylethoxy)carbonyl]amino]-;

Article Data 5

Benzeneacetic acid,3-[[(1,1-dimethylethoxy)carbonyl]amino]- 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

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