1H-Indole-2,3-dione

The 1H-Indole-2,3-dione, with the CAS registry number 1186480-61-4, is also known as 2,3-Diketoindoline. It belongs to the product categories of Intermediates; Heterocyclic Compounds; Indoles; Simple Indoles. Its EINECS registry number is 202-077-8. This chemical's molecular formula is C₈H₅NO₂ and molecular weight is 147.13. What's more, its systematic name is called 1H-indole-2,3-dione. It is orange-red powder or crystals.

Physical properties about 1H-Indole-2,3-dione are: (1) ACD/LogP: 0.56; (2) # of Rule of 5 Violations: 0; (3ACD/LogD (pH 5.5): 0.56; (4) ACD/LogD (pH 7.4): 0.56; (5) ACD/BCF (pH 5.5): 1.57; (6) ACD/BCF (pH 7.4): 1.56; (7ACD/KOC (pH 5.5): 47.98; (8) ACD/KOC (pH 7.4): 47.93; (9) #H bond acceptors: 3; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 0; (12) Polar Surface Area: 37.38 ?2; (13) Index of Refraction: 1.612; (14) Molar Refractivity: 37.42 cm³; (15) Molar Volume: 107.5 cm³; (16) Surface Tension: 53.6 dyne/cm; (17) Density: 1.367 g/cm³; (18) Flash Point: 171.7 °C; (19) Enthalpy of Vaporization: 70.15 kJ/mol; (20) Boiling Point: 360.3 °C at 760 mmHg; (21) Vapour Pressure: 1.21E-06 mmHg at 25 °C; (22) Melting Point: 193-195 °C.

When you are dealing with this chemical, you should be very careful. This chemical is irritating to eyes, respiratory system and skin. It may cause damage to health. In addition, it is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and avoid contacting with skin and eyes. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c1ccccc1NC2=O
(2) InChI: InChI=1/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)
(3) InChIKey: JXDYKVIHCLTXOP-UHFFFAOYAS