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| CAS No.: | 19641-29-3 |
|---|---|
| Name: | 6-CHLORO-3 H-ISOBENZOFURAN-1-ONE |
| Molecular Structure: | |
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| Formula: | C8H5ClO2 |
| Molecular Weight: | 168.579 |
| Synonyms: | 6-Chloro-3H-2-benzofuran-1-one; |
| Density: | 1.428 g/cm3 |
| Melting Point: | 112 °C |
| Boiling Point: | 348.3 °C at 760 mmHg |
| Flash Point: | 194.5 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 26.30000 |
| LogP: | 2.01040 |
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Specification
The 1(3H)-Isobenzofuranone, 6-chloro-, with the CAS registry number 19641-29-3, is also known as 6-Chloro-2-benzofuran-1(3H)-one. This chemical's molecular formula is C8H5ClO2 and molecular weight is 168.58. What's more, its IUPAC name is called 6-Chloro-3H-2-benzofuran-1-one.
Physical properties about 1(3H)-Isobenzofuranone, 6-chloro- are: (1)ACD/LogP: 1.64; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 0; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.601; (8)Molar Refractivity: 40.44 cm3; (9)Molar Volume: 118 cm3; (10)Surface Tension: 50.8 dyne/cm; (11)Density: 1.428 g/cm3; (12)Flash Point: 194.5 °C; (13)Enthalpy of Vaporization: 59.26 kJ/mol; (14)Boiling Point: 348.3 °C at 760 mmHg; (15)Vapour Pressure: 5.09E-05 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc2C(=O)OCc2cc1
(2) InChI: InChI=1S/C8H5ClO2/c9-6-2-1-5-4-11-8(10)7(5)3-6/h1-3H,4H2
(3) InChIKey: NUAVXUHBPNMQEV-UHFFFAOYSA-N