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5,8-Dibromoisoquinoline

5,8-Dibromoisoquinoline structure

CAS No:
81045-39-8
Formula:
C9H5Br2N
Chemical Name:
5,8-Dibromoisoquinoline
Synonyms:
5,8-dibromoisoquinoline;5,8-Dibromo-isoquinoline;Isoquinoline, 5,8-dibromo-;MLS002706591;MFCD03109888;NSC114747;ACMC-209pkl;5,8-Dibromo isoquinoline;5,8-(Dibromo)isoquinoline;Isoquinoline,5,8-dibromo-
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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5,8-Dibromoisoquinoline Basic Attributes

Molecular Weight：

286.9507

Exact Mass：

284.878845

NSC Number：

114747

DSSTox ID：

DTXSID40297215

HScode：

2933499090

Characteristics

PSA：

12.9

XLogP3：

3.5

Appearance：

Solid

Density：

1.9±0.1 g/cm3

Boiling Point：

363.7°C at 760 mmHg

Flash Point：

173.7±22.3 °C

Refractive Index：

1.699

Safety Information

Marks：

Hazard note：

Irritant

Precautionary statement(s)：

P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

Hazard Statements：

H315

GHS Classification：

|Warning|H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

5,8-Dibromoisoquinoline Use and Manufacturing

Isoquinoline ( 13a) (1.83 ml, 15.50 mmol) was added slowly to concentrated H2SO4 ( 17 ml) at 0°C under stirring. The mixture was cooled at -25°C and sodium borohydride (6.34 g, 35.65 mmol) was added at a rate such that the reaction temperature was maintained between -25°C to -20°C. The resulting reaction was continued for 1 hour at the said temperature and then allowed to reach at room temperature. The reaction mixture was poured into crushed ice and the pH was adjusted to 7.0 using concentrated aqueous N¾. The resulting slurry was stirred for 1 hour at 0°C after which it was filtered and washed with ice-cold water. The crude product so obtained was air dried and purified by column chromatography to afford (2.5 g, 56percent) 5, 8-dibromoisoquinoline (13b). MS (EI) rn/z: 286 (M+l). Ή NMR (400 MHz, DMSO-d

Computed Properties

Molecular Weight:286.95
XLogP3:3.5
Hydrogen Bond Acceptor Count:1
Exact Mass:286.87682
Monoisotopic Mass:284.87887
Topological Polar Surface Area:12.9
Heavy Atom Count:12
Complexity:163
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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5,8-Dibromoisoquinoline

CAS No.: 81045-39-8

Content: 99.00%

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