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1-Acetylindoline

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Name

1-Acetylindoline

EINECS N/A
CAS No. 16078-30-1 Density 1.144 g/cm3
PSA 20.31000 LogP 1.66060
Solubility N/A Melting Point 102-104 °C(lit.)
Formula C10H11NO Boiling Point 355.1 °C at 760 mmHg
Molecular Weight 161.203 Flash Point 174.5 °C
Transport Information N/A Appearance Off-white crystals
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 16078-30-1 (1-Acetylindoline) Hazard Symbols N/A
Synonyms

1H-Indole,1-acetyl-2,3-dihydro- (9CI);Indoline, 1-acetyl- (6CI,7CI,8CI);1-(2,3-Dihydroindol-1-yl)ethanone;1-(Indolin-1-yl)ethanone;1-Acetyl-2,3-dihydro-1H-indole;N-Acetylindoline;

Article Data 75

1-Acetylindoline Specification

The Ethanone,1-(2,3-dihydro-1H-indol-1-yl)-, with CAS registry number 16078-30-1, belongs to the following product categories: (1)Acetylgroup; (2)Indoles and derivatives; (3)Indoline & Oxindole; (4)Building Blocks; (5)Heterocyclic Building Blocks; (6)Indole. It has the systematic name of 1-(2,3-dihydro-1H-indol-1-yl)ethanone. When use this chemical, do not breathe dust and avoid contact with skin and eyes.

Physical properties of Ethanone,1-(2,3-dihydro-1H-indol-1-yl)-: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.77; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 12.93; (6)ACD/BCF (pH 7.4): 12.93; (7)ACD/KOC (pH 5.5): 217.44; (8)ACD/KOC (pH 7.4): 217.45; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 46.58 cm3; (15)Molar Volume: 140.8 cm3; (16)Polarizability: 18.46×10-24cm3; (17)Surface Tension: 44.6 dyne/cm; (18)Enthalpy of Vaporization: 60.02 kJ/mol; (19)Vapour Pressure: 3.2E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by acetic acid anhydride and 2,3-dihydro-indole. This reaction will need reagent CHCl3. The reaction time is 1 hour(s) with reaction temperature of 20 ℃.

Uses of Ethanone,1-(2,3-dihydro-1H-indol-1-yl)-: it can be used to produce 1-acetyl-5-nitro-2,3-dihydro-indole. This reaction will need reagent HNO3, Ac2O. The reaction time is 1 hour(s) with reaction temperature of 20 ℃.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N2c1ccccc1CC2)C
(2)InChI: InChI=1/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
(3)InChIKey: RNTCWULFNYNFGI-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
(5)Std. InChIKey: RNTCWULFNYNFGI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 204mg/kg (204mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Medicinal Chemistry. Vol. 20, Pg. 1448, 1977.

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