Methyl-3-iodbenzoat

Bezeichnung:Methyl-3-iodbenzoat

CAS-Nr618-91-7

Englisch Name:Methyl 3-iodobenzoate

CBNumberCB0402015

SummenformelC8H7IO2

Molgewicht262.04

MOL-Datei618-91-7.mol

Synonyma

Methyl-3-iodbenzoat

Methyl-3-iodbenzoat physikalisch-chemischer Eigenschaften

Schmelzpunkt	46-50 °C
Siedepunkt	277°C (rough estimate)
Dichte	1.7835 (estimate)
storage temp.	Keep in dark place,Inert atmosphere,2-8°C
Aggregatzustand	solid
Farbe	Yellow-brown
InChI	1S/C8H7IO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey	NPXOIGSBRLCOSD-UHFFFAOYSA-N
SMILES	COC(=O)c1cccc(I)c1
CAS Datenbank	618-91-7(CAS DataBase Reference)
NIST chemische Informationen	Benzoic acid, 3-iodo-, methyl ester(618-91-7)
EPA chemische Informationen	Benzoic acid, 3-iodo-, methyl ester (618-91-7)

Sicherheit

Kennzeichnung gefährlicher	Xi,N
R-Sätze:	41-51/53
S-Sätze:	53-26-39-61
RIDADR	3077
WGK Germany	2
TSCA	TSCA listed
HazardClass	IRRITANT
PackingGroup	Ⅲ
HS Code	29163900
Speicherklasse	11 - Combustible Solids
Hazard Classifications	Eye Dam. 1

Gefahreninformationscode (GHS)

Methyl 3-iodobenzoate Chemische Eigenschaften,Einsatz,Produktion Methoden

Chemische Eigenschaften
Pale yellow crystals
Synthese

67-56-1

618-51-9

618-91-7

The general procedure for the synthesis of methyl 3-iodobenzoate from methanol and 3-iodobenzoic acid was as follows: 3-iodobenzoic acid (50 g, 0.20 mol) was dissolved in 300 mL of methanol, followed by the addition of 1 mL of concentrated sulfuric acid as a catalyst. The reaction mixture was heated to reflux at 80 °C for 24 hours. During the reaction, the water generated from the reaction was removed by distillation and methanol was replenished twice to maintain the reaction volume. The progress of the reaction was monitored by thin layer chromatography (TLC) and after confirming the completion of the reaction, the solvent was removed by distillation under reduced pressure. 600 mL of ether was added to the residue and stirred overnight to induce the product to precipitate as a white precipitate. The product was separated by filtration and washed with cold water to afford methyl 3-iodobenzoate (51.3 g, 97% yield) as a white solid. NMR hydrogen spectrum (300MHz, CDCl3): δ8.34 (s, 1H), 7.97 (d, J=7.5Hz, 1H), 7.85 (d, J=7.2Hz, 1H), 7.15 (td, J1=7.8Hz, J2=2.7Hz, 1H), 3.89 (s, 3H). Gas chromatography-mass spectrometry (GC-MS) analysis: the calculated value of the molecular ion peak (m/z) C8H7IO2 was 262.0 and the measured value was 262.0.
Einzelnachweise
[1] Journal of Organic Chemistry, 2012, vol. 77, # 7, p. 3197 - 3214
[2] Patent: WO2014/11477, 2014, A1. Location in patent: Page/Page column 29; 30
[3] Patent: WO2010/149620, 2010, A1. Location in patent: Page/Page column 45
[4] Journal of Medicinal Chemistry, 2012, vol. 55, # 22, p. 9562 - 9575
[5] Patent: JP5725475, 2015, B2. Location in patent: Paragraph 0028; 0029

Methyl 3-iodobenzoate Upstream-Materialien And Downstream Produkte

Methyl-3-iodbenzoat Anbieter Lieferant Produzent Hersteller Vertrieb Händler.

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