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Basic Information
CAS No.: 574-17-4
Name: 1-Acetyl-1H-indole-2,3-dione
Article Data: 53
Molecular Structure:
Molecular Structure of 574-17-4 (1-Acetyl-1H-indole-2,3-dione)
Formula: C10H7 N O3
Molecular Weight: 189.17
Synonyms: Indole-2,3-dione,1-acetyl- (7CI,8CI); Isatin, 1-acetyl- (6CI); 1-Acetyl-1H-indole-2,3-dione;1-Acetyl-2,3-dioxoindole; 1-Acetylindole-2,3-dione; 1-Acetylisatin;Acetylisatin; N-Acetylisatin; NSC 2761
EINECS: 209-368-9
Density: 1.413 g/cm3
Melting Point: 141-143°C
Boiling Point: 345.4 °C at 760 mmHg
Flash Point: 165.8 °C
Safety: 22-24/25
PSA: 54.45000
LogP: 0.82740
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Chemistry

Molecular Structure of 1-Acetyl-1H-indole-2,3-dione (CAS No.574-17-4):
 
Molecular Formula: C10H7NO3
Molecular Weight: 189.17
CAS No: 574-17-4
H bond acceptors: 4
H bond donors: 0
Freely Rotating Bonds: 0
Polar Surface Area: 54.45 Å2
Index of Refraction: 1.617
Molar Refractivity: 46.84 cm3
Molar Volume: 133.8 cm3
Surface Tension: 61.2 dyne/cm
Density: 1.413 g/cm3
Flash Point: 165.8 °C
Enthalpy of Vaporization: 58.94 kJ/mol
Boiling Point: 345.4 °C at 760 mmHg
Vapour Pressure: 6.19E-05 mmHg at 25°C
IUPAC Name: 1-Acetylindole-2,3-dione 
Canonical SMILES: CC(=O)N1C2=CC=CC=C2C(=O)C1=O
InChI: InChI=1S/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3
InChIKey: LPGDEHBASRKTDG-UHFFFAOYSA-N
Classification Code: Drug/Therapeutic Agent
Product Categories: Indoles and derivatives;Indoline Oxindole

Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 809mg/kg (809mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION Pharmaceutical Chemistry Journal Vol. 15, Pg. 858, 1981.
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 22, 1953.

Safety Profile

Safety Statements: 22-24/25
S22:Do not breathe dust. 
S24/25:Avoid contact with skin and eyes.
RTECS: NL7873800

Specification

   1-Acetyl-1H-indole-2,3-dione (CAS No.574-17-4), it also can be called 1-Acetyl-2,3-indolinedione ; N-Acetylisatin .