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105694-44-8

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Basic Information
CAS No.: 105694-44-8
Name: 7-Bromoisobenzofuran-1(3H)-one
Article Data: 1
Molecular Structure:
Molecular Structure of 105694-44-8 (7-Bromoisobenzofuran-1(3H)-one)
Formula: C8H5BrO2
Molecular Weight: 211.95
Synonyms: 1(3H)-Isobenzofuranone,7-bromo;7-Brom-phthalid;7-bromophthalide;
Density: 1.743 g/cm3
Boiling Point: 322.581 °C at 760 mmHg
Flash Point: 148.892 °C
PSA: 26.30000
LogP: 2.11950
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Specification

 The CAS registry number of 1(3H)-Isobenzofuranone, 7-bromo- is 105694-44-8. This chemical's molecular formula is C8H5BrO2 and molecular weight is 211.95. What's more, its systematic name is called 4-Bromobenzofuran-3-one.

Physical properties about 1(3H)-Isobenzofuranone, 7-bromo- are: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.204; (4)ACD/LogD (pH 7.4): 2.204; (5)ACD/BCF (pH 5.5): 27.879; (6)ACD/BCF (pH 7.4): 27.879; (7)ACD/KOC (pH 5.5): 376.831; (8)ACD/KOC (pH 7.4): 376.831; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 43.241 cm3; (15)Molar Volume: 122.25 cm3; (16)Surface Tension: 52.465 dyne/cm; (17)Density: 1.743 g/cm3; (18)Flash Point: 148.892 °C; (19)Enthalpy of Vaporization: 56.444 kJ/mol; (20)Boiling Point: 322.581 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

Preparation of 1(3H)-Isobenzofuranone, 7-bromo-: this chemical can be prepared by 3-Bromo-phthalic acid anhydride. This reaction needs reagent LiBH4 and solvent tetrahydrofuran. The yield is 50 %.

1(3H)-Isobenzofuranone, 7-bromo- can be prepared by 3-Bromo-phthalic acid anhydride.

You can still convert the following datas into molecular structure:
(1) SMILES: c1cc2c(c(c1)Br)C(=O)CO2
(2) InChI: InChI=1S/C8H5BrO2/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3H,4H2
(3) InChIKey: UIGIMSDONVLDBV-UHFFFAOYSA-N