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1-Bromoisoquinoline

1-Bromoisoquinoline structure

CAS No:
1532-71-4
Formula:
C9H6BrN
Chemical Name:
1-Bromoisoquinoline
Synonyms:
1-BROMOISOQUINOLINE;Isoquinoline,1-broMo-;1-Bromoisoquinoline95%;1-BROMOISOQUINOLINE,95+%;Isoquinoline,1-broMo-SuperlistNaMe：1-broMoisoquinoline
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

Ligt yellow to light brown low melting solid

1-Bromoisoquinoline Basic Attributes

Molecular Weight：

208.05

Exact Mass：

206.968353

DSSTox ID：

DTXSID20348830

HScode：

29334900

Characteristics

PSA：

12.9

XLogP3：

3.3

Appearance：

Light yellow to light brown Low Melting Solid

Density：

1.564±0.06 g/cm3(Predicted)

Melting Point：

42.0 to 46.0 °C

Boiling Point：

316.3±15.0 °C(Predicted)

Flash Point：

145.1±20.4 °C

Refractive Index：

1.674

Vapor Pressure：

0.000768mmHg at 25°C

Safety Information

Packing level：

Ⅲ

Transport codes：

UN 2811 6.1 / PGIII

wgk germany：

hazard class code：

25-41

safety instructions：

26-45

Marks：

Xi,T

Precautionary statement(s)：

P280-P301 + P310-P305 + P351 + P338

Hazard Statements：

H301-H318

GHS Classification：

|Danger|H301 (92.86%): Toxic if swallowed [Danger Acute toxicity, oral]|P264, P270, P280, P301+P310, P305+P351+P338, P310, P321, P330, P405, and P501|Aggregated GHS information provided by 42 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

1-Bromoisoquinoline Use and Manufacturing

General procedure: To a stirred solution of the appropriate azine N-oxides in anhydrous CHGeneral procedure: Ina flask (50 mL) equipped with a magnetic stirrer bar and a balloon, a mixture of triphenylphosphine (1186mg, 4.52 mmol) and dibromoisocyanuric acid (652 mg, 2.27 mmol) was heated under an argonatmosphere. Dibromoisocyanuric acid vigorously reacted at 115 °C, and the mixture heated for anadditional 10 min. 1-Methylquinolin-2(1H)-one (239 mg, 1.50 mmol) was added to the mixture, whichwas heated at 160-170 °C for 16 h. Then, the reaction mixture was dissolved in CH2Cl2 and basified withtriethylamine, followed by separation using silica gel column chromatography. The use of hexane-EtOAc(6:1) as an eluate resulted in isolation of 2-bromoquinoline (244 mg, 78percent).Example B-1A-2

Computed Properties

Molecular Weight:208.05
XLogP3:3.3
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

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1-Bromoisoquinoline

CAS No.: 1532-71-4

Content: 99.00%

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