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52191-26-1

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Basic Information
CAS No.: 52191-26-1
Name: 3-(CHLOROACETAMIDOETHYL)INDOLE
Article Data: 17
Molecular Structure:
Molecular Structure of 52191-26-1 (3-(CHLOROACETAMIDOETHYL)INDOLE)
Formula: C12H13ClN2O
Molecular Weight: 236.7
Synonyms: Acetamide,2-chloro-N-(2-indol-3-ylethyl)- (6CI,7CI);2-Chloro-N-(2-(3-indolyl)ethyl)acetamide;3-[2-(2-Chloroacetamido)ethyl]indole;N-(Chloroacetyl)tryptamine;
Density: 1.279 g/cm3
Melting Point: 93 °C
Boiling Point: 511.8 °C at 760 mmHg
Flash Point: 263.3 °C
Hazard Symbols: IrritantXi
PSA: 44.89000
LogP: 2.45630
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    Molecular Formula: C12H13ClN2O Formula Weight: 236.7

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Specification

The CAS register number of Acetamide,2-chloro-N-[2-(1H-indol-3-yl)ethyl]- is 52191-26-1. It also can be called as 3-[2-(2-Chloroacetamido)ethyl]indole and the systematic name about this chemical is 2-chloro-N-[2-(1H-indol-3-yl)ethyl]acetamide. The molecular formula about this chemical is C12H13ClN2O and the molecular weight is 236.7.

Physical properties about Acetamide,2-chloro-N-[2-(1H-indol-3-yl)ethyl]- are: (1)ACD/LogP: 1.28; (2)ACD/LogD (pH 5.5): 1.28; (3)ACD/LogD (pH 7.4): 1.28; (4)ACD/BCF (pH 5.5): 5.53; (5)ACD/BCF (pH 7.4): 5.53; (6)ACD/KOC (pH 5.5): 118.3; (7)ACD/KOC (pH 7.4): 118.3; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 25.24 Å2; (12)Index of Refraction: 1.629; (13)Molar Refractivity: 65.81 cm3; (14)Molar Volume: 185 cm3; (15)Polarizability: 26.09x10-24cm3; (16)Surface Tension: 52.6 dyne/cm; (17)Density: 1.279 g/cm3; (18)Flash Point: 263.3 °C; (19)Enthalpy of Vaporization: 78.29 kJ/mol; (20)Boiling Point: 511.8 °C at 760 mmHg; (21)Vapour Pressure: 1.37E-10 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCC(=O)NCCc2c1ccccc1nc2
(2)InChI: InChI=1/C12H13ClN2O/c13-7-12(16)14-6-5-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,15H,5-7H2,(H,14,16)
(3)InChIKey: VUOXPQXFKCXXFF-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C12H13ClN2O/c13-7-12(16)14-6-5-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,15H,5-7H2,(H,14,16)
(5)Std. InChIKey: VUOXPQXFKCXXFF-UHFFFAOYSA-N