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CAS No.: | 1031927-91-9 |
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Name: | 3(2H)-Isoquinolinone, 6-bromo- |
Molecular Structure: | |
Formula: | C9H6BrNO |
Molecular Weight: | 224.057 |
Synonyms: | 6-Bromoisoquinolin-3-ol;6-Bromo-3-hydroxyisoquinoline;6-Bromo-2H-isoquinolin-3-one; |
Density: | 1.7 g/cm3 |
Boiling Point: | 462.4 °C at 760 mmHg |
Flash Point: | 233.5 °C |
PSA: | 32.86000 |
LogP: | 2.29060 |
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The CAS register number of 3(2H)-Isoquinolinone,6-bromo- is 1031927-91-9. It also can be called as 6-Bromo-3-hydroxyisoquinoline and the systematic name about this chemical is 6-bromoisoquinolin-3(2H)-one. The molecular formula about this chemical is C9H6BrNO and the molecular weight is 224.05674. It belongs to the following product category which includes API intermediates.
Physical properties about 3(2H)-Isoquinolinone,6-bromo- are: (1)ACD/LogP: 0.41; (2)ACD/LogD (pH 5.5): 0.41; (3)ACD/LogD (pH 7.4): 0.41; (4)#H bond acceptors: 2; (5)#H bond donors: 1; (6)Polar Surface Area: 29.1 Å2; (7)Index of Refraction: 1.688; (8)Molar Refractivity: 50.08 cm3; (9)Molar Volume: 131.2 cm3; (10)Polarizability: 19.85x10-24cm3; (11)Surface Tension: 54.7 dyne/cm; (12)Density: 1.7 g/cm3; (13)Flash Point: 233.5 °C; (14)Enthalpy of Vaporization: 72.35 kJ/mol; (15)Boiling Point: 462.4 °C at 760 mmHg; (16)Vapour Pressure: 9.86E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c[nH]c(=O)cc2cc1Br
(2)InChI: InChI=1/C9H6BrNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-5H,(H,11,12)
(3)InChIKey: MZXOHGOCNRWAPY-UHFFFAOYAN
(4)Std. InChI: InChI=1S/C9H6BrNO/c10-8-2-1-6-5-11-9(12)4-7(6)3-8/h1-5H,(H,11,12)
(5)Std. InChIKey: MZXOHGOCNRWAPY-UHFFFAOYSA-N