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168759-64-6

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Basic Information
CAS No.: 168759-64-6
Name: 7-BROMO-4-ISOCHROMANONE
Article Data: 6
Molecular Structure:
Molecular Structure of 168759-64-6 (7-BROMO-4-ISOCHROMANONE)
Formula: C9H7BrO2
Molecular Weight: 227.057
Synonyms: 1H-2-benzopyran-4(3H)-one, 7-bromo-;7-Bromo-1H-isochromen-4(3H)-one;
Density: 1.621 g/cm3
Boiling Point: 348.7 °C at 760 mmHg
Flash Point: 164.7 °C
PSA: 26.30000
LogP: 2.16200
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Specification

The 7-Bromoisochroman-4-one, with the CAS registry number 168759-64-6, is also known as 1H-2-benzopyran-4(3H)-one, 7-bromo-. This chemical's molecular formula is C9H7BrO2 and molecular weight is 227.05. What's more, its systematic name is 7-bromo-1H-isochromen-4(3H)-one. 

Physical properties of 7-Bromoisochroman-4-one are: (1)ACD/LogP: 2.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 19.46; (6)ACD/BCF (pH 7.4): 19.46; (7)ACD/KOC (pH 5.5): 291.37; (8)ACD/KOC (pH 7.4): 291.37; (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: 1.599; (14)Molar Refractivity: 47.85 cm3; (15)Molar Volume: 139.9 cm3; (16)Polarizability: 18.97×10-24cm3; (17)Surface Tension: 48.3 dyne/cm; (18)Density: 1.621 g/cm3; (19)Flash Point: 164.7 °C; (20)Enthalpy of Vaporization: 59.32 kJ/mol; (21)Boiling Point: 348.7 °C at 760 mmHg; (22)Vapour Pressure: 4.93E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc2C(=O)COCc2c1
(2)InChI: InChI=1S/C9H7BrO2/c10-7-1-2-8-6(3-7)4-12-5-9(8)11/h1-3H,4-5H2
(3)InChIKey: ASAGKWXSKFPRQW-UHFFFAOYSA-N