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5-CHLOROISOQUINOLINE

5-CHLOROISOQUINOLINE structure

CAS No:
5430-45-5
Formula:
C9H6ClN
Chemical Name:
5-CHLOROISOQUINOLINE
Synonyms:
NSC 13799;5-CHLORISOQUINOLIN;5-Chloroisoquinolin;5-CHLOROISOQUINOLINE;isoquinoline, 5-chloro
Categories:
Pharmaceutical Intermediates > Heterocyclic Compound

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Description

White Solid

5-CHLOROISOQUINOLINE Basic Attributes

Molecular Weight：

163.6

Exact Mass：

163.018875

NSC Number：

13799

DSSTox ID：

DTXSID00279714

HScode：

2933499090

Characteristics

PSA：

12.9

XLogP3：

2.7

Appearance：

White Solid

Density：

1.3±0.1 g/cm3

Melting Point：

72-73°C

Boiling Point：

289.5ºC at 760 mmHg

Flash Point：

156.4±5.4 °C

Refractive Index：

1.652

Safety Information

Hazard category：

6.1

Transport codes：

UN 2811

wgk germany：

hazard class code：

22-41

safety instructions：

26-39

Marks：

Precautionary statement(s)：

P280-P301 + P310-P305 + P351 + P338

Hazard Statements：

H301-H318

5-CHLOROISOQUINOLINE Use and Manufacturing

To mechanically stirred concd H 2 SO 4 (100 mL), isoquinoline (1; 12.9 g, 0.1 mol, 1.0 equiv) was slowly added at 0 °C. During intensive stirringTCCA (12.8 g, 55 mmol, 1.65 equiv) was then added in 4 portionswhile the reaction temperature was kept at 10 °C. The mixture wasthen stirred at 10 °C and followed by GC-MS. After 24 h the reactionmixture was poured onto crushed ice (ca. 200 g) and the precipitatewas filtered. The pH of the filtrate was adjusted to 2 with concd aqNH 3 solution with extensive cooling. The slurry was then filtered. Thefiltrate was extracted with toluene (6 × 75 mL) to remove the sideproduct, 5, 8-dichloroisoquinoline (16). The aqueous phase was fur-ther basified with concd aq NH 3 solution until pH 6 was reached. Atthis point the precipitate was filtered, washed with H 2 O, and dried inair. Finally, the filtrate was recrystallized from methylcyclohexane toafford 15.Yield: 7.60 g (45percent); mp 70–72 °C.IR (ATR): 1580, 1489, 1371, 1267, 1204, 1140, 1065, 984, 822, 750, 687, 628, 536 cm –1 .1 H NMR (400 MHz, CDCl 3 ): δ = 9.27 (s, 1 H), 8.64 (d, J = 6.0 Hz, 1 H), 8.02 (d, J = 6.0 Hz, 1 H), 7.90 (d, J = 8.2 Hz, 1 H), 7.77 (d, J = 7.5 Hz, 1 H), 7.53 (t, J = 7.8 Hz, 1 H).13 C NMR (100 MHz, CDCl 3 ): δ = 152.4, 143.9, 133.7, 131.0, 130.3, 129.4, 127.3, 126.7, 116.9.

Computed Properties

Molecular Weight:163.60
XLogP3:2.7
Hydrogen Bond Acceptor Count:1
Exact Mass:163.0188769
Monoisotopic Mass:163.0188769
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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CAS No.: 5430-45-5

Grade: Pharmaceutical Grade

Content: 99%

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