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Basic Information
CAS No.: 54333-75-4
Name: N,N-Diethyl-2-chloropropionamide
Article Data: 6
Molecular Structure:
Molecular Structure of 54333-75-4 (N,N-Diethyl-2-chloropropionamide)
Formula: C7H14ClNO
Molecular Weight: 163.647
Synonyms: Propionamide,2-chloro-N,N-diethyl- (6CI);2-Chloro-N,N-diethylpropionamide;N,N-Diethyl-2-chloropropionamide;R 386;
EINECS: 259-107-8
Density: 1.021 g/cm3
Boiling Point: 216.8 °C at 760 mmHg
Flash Point: 84.9 °C
PSA: 20.31000
LogP: 1.48210
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Specification

The N,N-Diethyl-2-chloropropionamide, with the CAS registry number 54333-75-4 and EINECS registry number 259-107-8, has the systematic name of 2-chloro-N,N-diethylpropanamide. And the molecular formula of the chemical is C7H14ClNO.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.9; (4)ACD/LogD (pH 7.4): 0.9; (5)ACD/BCF (pH 5.5): 2.83; (6)ACD/BCF (pH 7.4): 2.83; (7)ACD/KOC (pH 5.5): 73.19; (8)ACD/KOC (pH 7.4): 73.19; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 43.03 cm3; (15)Molar Volume: 160.2 cm3; (16)Polarizability: 17.06×10-24cm3; (17)Surface Tension: 30.7 dyne/cm; (18)Density: 1.021 g/cm3; (19)Flash Point: 84.9 °C; (20)Enthalpy of Vaporization: 45.32 kJ/mol; (21)Boiling Point: 216.8 °C at 760 mmHg; (22)Vapour Pressure: 0.137 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(C(=O)N(CC)CC)C
(2)InChI: InChI=1/C7H14ClNO/c1-4-9(5-2)7(10)6(3)8/h6H,4-5H2,1-3H3
(3)InChIKey: WORKHWHULFDZDE-UHFFFAOYAF