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| CAS No.: | 752183-00-9 |
|---|---|
| Name: | Isoquinoline, 6-(bromomethyl)- (9CI) |
| Molecular Structure: | |
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| Formula: | C10H8BrN |
| Molecular Weight: | 222.08122 |
| Synonyms: | 6-(Bromomethyl)isoquinoline; |
| Density: | 1.518 g/cm3 |
| Boiling Point: | 337.3 °C at 760 mmHg |
| Flash Point: | 157.8 °C |
| PSA: | 12.89000 |
| LogP: | 3.12970 |
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Specification
The Isoquinoline, 6-(bromomethyl)-, with the CAS registry number 752183-00-9, is also known as Isoquinoline, 6-(bromomethyl)- (9CI). It belongs to the product category of Pyridine. This chemical's molecular formula is C10H8BrN and molecular weight is 222.08122. What's more, its systematic name is 6-(Bromomethyl)isoquinoline.
Physical properties about Isoquinoline, 6-(bromomethyl)- are: (1)ACD/LogP: 2.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.49; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 42.19; (6)ACD/BCF (pH 7.4): 61.26; (7)ACD/KOC (pH 5.5): 455.2; (8)ACD/KOC (pH 7.4): 660.97; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 12.89 Å2; (13)Index of Refraction: 1.673; (14)Molar Refractivity: 54.83 cm3; (15)Molar Volume: 146.2 cm3; (16)Polarizability: 21.73×10-24 cm3; (17)Surface Tension: 52.7 dyne/cm; (18)Density: 1.518 g/cm3; (19)Flash Point: 157.8 °C; (20)Enthalpy of Vaporization: 55.75 kJ/mol; (21)Boiling Point: 337.3 °C at 760 mmHg; (22)Vapour Pressure: 0.000208 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: BrCc1ccc2cnccc2c1
(2) InChI: InChI=1/C10H8BrN/c11-6-8-1-2-10-7-12-4-3-9(10)5-8/h1-5,7H,6H2
(3) InChIKey: XVWDNBOPLFOYDZ-UHFFFAOYAH