Basic information
- Name:
4-Bromoisoindoline-1,3-dione
- CAS No.:
70478-63-6
- Molecular Structure:
- Formula:
- C8H4BrNO2
- Molecular Weight:
- 226.03
- Synonyms:
- 1H-isoindole-1,3(2H)-dione, 4-bromo-;3-Bromophthalimide;4-Bromo-1H-isoindole-1,3(2H)-dione;
- Density:
- 1.827 g/cm3
- Melting Point:
- 260 °C
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Specification
The 4-Bromoisoindoline-1,3-dione, with the CAS registry number 70478-63-6, is also known as 1H-isoindole-1,3(2H)-dione, 4-bromo-. This chemical's molecular formula is C8H4BrNO2 and molecular weight is 226.03. What's more, its systematic name is 4-Bromo-1H-isoindole-1,3(2H)-dione.
Physical properties of 4-Bromoisoindoline-1,3-dione are: (1)ACD/LogP: 1.922; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 1.91; (5)ACD/BCF (pH 5.5): 17.00; (6)ACD/BCF (pH 7.4): 16.71; (7)ACD/KOC (pH 5.5): 264.43; (8)ACD/KOC (pH 7.4): 259.96; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 46.17 Å2; (13)Index of Refraction: 1.65; (14)Molar Refractivity: 45.115 cm3; (15)Molar Volume: 123.737 cm3; (16)Polarizability: 17.885×10-24cm3; (17)Surface Tension: 58.43 dyne/cm; (18)Density: 1.827 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2NC(=O)c1c2cccc1Br
(2)Std. InChI: InChI=1S/C8H4BrNO2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-3H,(H,10,11,12)
(3)Std. InChIKey: ANENLORAJJKWAA-UHFFFAOYSA-N
