CAS No.57830-14-5,1(3H)-Isobenzofuranone, 5-phenoxy- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	57830-14-5
Name:	1(3H)-Isobenzofuranone, 5-phenoxy-
Article Data:	10

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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Specification

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