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Name |
Benzenepropanoic acid, b-(acetylamino)-3-chloro- |
EINECS | N/A |
CAS No. | 886363-77-5 | Density | 1.306 g/cm3 |
PSA | 66.40000 | LogP | 2.38280 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H12ClNO3 | Boiling Point | 470.5 °C at 760 mmHg |
Molecular Weight | 241.674 | Flash Point | 238.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3-Acetamido-3-(3-chlorophenyl)propanoic acid; Benzenepropanoic acid, β-(acetylamino)-3-chloro- |
Article Data | 1 |
This chemical is called Benzenepropanoic acid, β-(acetylamino)-3-chloro-, and its IUPAC name is 3-acetamido-3-(3-chlorophenyl)propanoic acid. With the molecular formula of C11H12ClNO3, its molecular weight is 241.67. The CAS registry number of this chemical is 886363-77-5.
Other characteristics of the Benzenepropanoic acid, β-(acetylamino)-3-chloro- can be summarised as followings: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 66.4 Å2; (7)Index of Refraction: 1.559; (8)Molar Refractivity: 59.78 cm3; (9)Molar Volume: 185 cm3; (10)Polarizability: 23.7×10-24cm3; (11)Surface Tension: 50.2 dyne/cm; (12)Density: 1.306 g/cm3; (13)Flash Point: 238.4 °C; (14)Enthalpy of Vaporization: 77.23 kJ/mol; (15)Boiling Point: 470.5 °C at 760 mmHg; (16)Vapour Pressure: 1.17E-09 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1cc(ccc1)C(NC(C)=O)CC(O)=O
2.InChI: InChI=1/C11H12ClNO3/c1-7(14)13-10(6-11(15)16)8-3-2-4-9(12)5-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
3.InChIKey: JBAVOCOOEULXTJ-UHFFFAOYAI