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CAS No.: | 197785-38-9 |
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Name: | N-ACETYL-2-(4-CHLOROPHENYL)-DL-BETA-ALANINE |
Molecular Structure: | |
Formula: | C11H12ClNO3 |
Molecular Weight: | 241.05 |
Synonyms: | Hydrocinnamicacid, b-acetamido-p-chloro- (6CI);3-Acetamido-3-(4-chlorophenyl)propanoic acid; |
Density: | 1.306 g/cm3 |
Boiling Point: | 482.011 °C at 760 mmHg |
Flash Point: | 245.311 °C |
PSA: | 66.40000 |
LogP: | 2.38280 |
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The CAS register number of Benzenepropanoic acid, b-(acetylamino)-4-chloro- is 197785-38-9. It also can be called as N-Acetyl-2-(4-chlorophenyl)-DL-β-alanine and the IUPAC name about this chemical is 3-acetamido-3-(4-chlorophenyl)propanoic acid. The molecular formula about this chemical is C11H12ClNO3 and the molecular weight is 241.6709.
Physical properties about Benzenepropanoic acid, b-(acetylamino)-4-chloro- are: (1)ACD/LogP: 1.16; (2)#H bond acceptors: 4; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 4; (5)Polar Surface Area: 66.4Å2; (6)Index of Refraction: 1.559; (7)Molar Refractivity: 59.78 cm3; (8)Molar Volume: 185 cm3; (9)Polarizability: 23.7x10-24cm3; (10)Surface Tension: 50.2 dyne/cm; (11)Flash Point: 245.3 °C; (12)Enthalpy of Vaporization: 78.67 kJ/mol; (13)Boiling Point: 482 °C at 760 mmHg; (14)Vapour Pressure: 4.21E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)C(NC(C)=O)CC(O)=O
(2)InChI: InChI=1/C11H12ClNO3/c1-7(14)13-10(6-11(15)16)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
(3)InChIKey: MHJFYCQGHIHUSB-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C11H12ClNO3/c1-7(14)13-10(6-11(15)16)8-2-4-9(12)5-3-8/h2-5,10H,6H2,1H3,(H,13,14)(H,15,16)
(5)Std. InChIKey: MHJFYCQGHIHUSB-UHFFFAOYSA-N