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| CAS No.: | 74572-29-5 |
|---|---|
| Name: | 5-Chloroisoindolin-1-one |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C8H6ClNO |
| Molecular Weight: | 167.595 |
| Synonyms: | 5-Chloro-2,3-dihydro-1H-isoindol-1-one; |
| Density: | 1.362 g/cm3 |
| Boiling Point: | 436.5 °C at 760 mmHg |
| Flash Point: | 217.8 °C |
| PSA: | 29.10000 |
| LogP: | 1.91220 |
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Specification
The 5-Chloroisoindolin-1-one, with the CAS registry number 74572-29-5, is also known as 5-Chloro-2, 3-dihydro-1H-isoindol-1-one. This chemical's molecular formula is C8H6ClNO and molecular weight is 167.59. What's more, its IUPAC name is 5-Chloro-2, 3-dihydroisoindol-1-one.
Physical properties about 5-Chloroisoindolin-1-one are: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 2.77; (6)ACD/BCF (pH 7.4): 2.77; (7)ACD/KOC (pH 5.5): 72.2; (8)ACD/KOC (pH 7.4): 72.2; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 42.18 cm3; (15)Molar Volume: 123 cm3; (16)Polarizability: 16.72×10-24 cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.362 g/cm3; (19)Flash Point: 217.8 °C; (20)Enthalpy of Vaporization: 69.3 kJ/mol; (21)Boiling Point: 436.5 °C at 760 mmHg; (22)Vapour Pressure: 8.03E-08 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc2C(=O)NCc2c1
(2) InChI: InChI=1/C8H6ClNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)
(3) InChIKey: PSKBCTAXSVTOTA-UHFFFAOYAI