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3-BROMOISOQUINOLINE

3-BROMOISOQUINOLINE structure

CAS No:
34784-02-6
Formula:
C9H6BrN
Chemical Name:
3-BROMOISOQUINOLINE
Synonyms:
3-BROMOISOQUINOLINE;3-BROMOISOQUINOLINE 97%;3-Bromoisoquinoline ,99%;3-Bromo-2-azanaphthalene
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Yellow powder

3-BROMOISOQUINOLINE Basic Attributes

Molecular Weight：

208.05

Exact Mass：

206.968353

DSSTox ID：

DTXSID60348834

HScode：

2933499090

Characteristics

PSA：

12.9

XLogP3：

3.1

Density：

1.6±0.1 g/cm3

Melting Point：

63-64 °C

Boiling Point：

316.3°C at 760 mmHg

Flash Point：

145.1±20.4 °C

Refractive Index：

1.674

Safety Information

wgk germany：

hazard class code：

22-36/37/38

safety instructions：

26-36/37/39

Marks：

Precautionary statement(s)：

P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, P501

Hazard Statements：

H302

GHS Classification：

|Danger|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P330, P332+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

3-BROMOISOQUINOLINE Use and Manufacturing

To a stirred solution of isoquinoline (24 g, 186 mmol) in AcOH (50 mL) was added NBS (36.2 g, 204.6 mmol) at RT and the reaction mixture was heated to 100° C. overnight. Then it was cooled to RT and concentrated under reduced pressure. The crude product obtained was purified by flash column chromatography (5percent EtOAc:Hexanes) to furnish the title compound (9.2 g, 23.8percent) as an oil.PBr

Computed Properties

Molecular Weight:208.05
XLogP3:3.1
Hydrogen Bond Acceptor Count:1
Exact Mass:206.96836
Monoisotopic Mass:206.96836
Topological Polar Surface Area:12.9
Heavy Atom Count:11
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

Material

Sodium hydroxide

Ethyl acetate

Sodium nitrite

PETROLEUM ETHER

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