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CAS No.: | 57830-14-5 |
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Name: | 1(3H)-Isobenzofuranone, 5-phenoxy- |
Article Data: | 10 |
Molecular Structure: | |
Formula: | C14H10O3 |
Molecular Weight: | 226.232 |
Synonyms: | 5-Phenoxy-3-hydroisobenzofuran-1-one;5-Phenoxyisobenzofuran-1(3H)-one; |
Density: | 1.281 g/cm3 |
Boiling Point: | 422.467 °C at 760 mmHg |
Flash Point: | 179.748 °C |
PSA: | 35.53000 |
LogP: | 3.14930 |
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The 1(3H)-Isobenzofuranone, 5-phenoxy-, with the CAS registry number 57830-14-5, is also known as 5-Phenoxyisobenzofuran-1(3H)-one. This chemical's molecular formula is C14H10O3 and molecular weight is 226.23. What's more, its systematic name is 5-phenoxy-3H-isobenzofuran-1-one.
Physical properties of 1(3H)-Isobenzofuranone, 5-phenoxy- are: (1)ACD/LogP: 3.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.624; (4)ACD/LogD (pH 7.4): 3.624; (5)ACD/BCF (pH 5.5): 334.436; (6)ACD/BCF (pH 7.4): 334.436; (7)ACD/KOC (pH 5.5): 2231.045; (8)ACD/KOC (pH 7.4): 2231.045; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 61.995 cm3; (15)Molar Volume: 176.652 cm3; (16)Polarizability: 24.577×10-24cm3; (17)Surface Tension: 50.26 dyne/cm; (18)Density: 1.281 g/cm3; (19)Flash Point: 179.748 °C; (20)Enthalpy of Vaporization: 67.664 kJ/mol; (21)Boiling Point: 422.467 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)Oc2ccc3c(c2)COC3=O
(2)InChI: InChI=1S/C14H10O3/c15-14-13-7-6-12(8-10(13)9-16-14)17-11-4-2-1-3-5-11/h1-8H,9H2
(3)InChIKey: BTQCNYDOVASZJD-UHFFFAOYSA-N