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Alanine, N-acetyl-3-chloro-, methyl ester

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Name

Alanine, N-acetyl-3-chloro-, methyl ester

EINECS N/A
CAS No. 40026-27-5 Density 1.207 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C6H10ClNO3 Boiling Point 303.6 °C at 760 mmHg
Molecular Weight 179.6 Flash Point 137.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 40026-27-5 (Alanine, N-acetyl-3-chloro-, methyl ester) Hazard Symbols N/A
Synonyms

Methyl N-acetyl-3-chloroalaninate;Methyl 2-acetamido-3-chloropropanoate;

 

Alanine, N-acetyl-3-chloro-, methyl ester Specification

The Alanine, N-acetyl-3-chloro-, methyl ester, with the CAS registry number 40026-27-5, is also known as Methyl 2-acetamido-3-chloropropanoate. This chemical's molecular formula is C6H10ClNO3 and molecular weight is 179.6. What's more, its systematic name is methyl N-acetyl-3-chloroalaninate.

Physical properties of Alanine, N-acetyl-3-chloro-, methyl ester are: (1)ACD/LogP: -0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 16.98; (6)ACD/KOC (pH 7.4): 16.98; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 46.61 Å2; (11)Index of Refraction: 1.451; (12)Molar Refractivity: 40.05 cm3; (13)Molar Volume: 148.7 cm3; (14)Polarizability: 15.87×10-24cm3; (15)Surface Tension: 36 dyne/cm; (16)Density: 1.207 g/cm3; (17)Flash Point: 137.4 °C; (18)Enthalpy of Vaporization: 54.39 kJ/mol; (19)Boiling Point: 303.6 °C at 760 mmHg; (20)Vapour Pressure: 0.000924 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)NC(CCl)C(=O)OC
(2)InChI: InChI=1S/C6H10ClNO3/c1-4(9)8-5(3-7)6(10)11-2/h5H,3H2,1-2H3,(H,8,9)
(3)InChIKey: IGKDMFMKAAPDDN-UHFFFAOYSA-N

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