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Benzenepropanoic acid, b-(acetylamino)-3-chloro-

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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 Molecular Structure of 886363-77-5 (N-ACETYL-2-(3-CHLOROPHENYL)-DL-BETA-ALANINE) Hazard Symbols N/A
Synonyms

3-Acetamido-3-(3-chlorophenyl)propanoic acid; Benzenepropanoic acid, β-(acetylamino)-3-chloro-

Article Data 1

Benzenepropanoic acid, b-(acetylamino)-3-chloro- Specification

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

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