3-Iodo-4-methylbenzoic acid

Bezeichnung:3-Iodo-4-methylbenzoic acid

CAS-Nr82998-57-0

Englisch Name:3-Iodo-4-methylbenzoic acid

CBNumberCB8469472

SummenformelC8H7IO2

Molgewicht262.04

MOL-Datei82998-57-0.mol

3-Iodo-4-methylbenzoic acid physikalisch-chemischer Eigenschaften

Schmelzpunkt	210-212 °C (lit.)
Siedepunkt	278.5°C (rough estimate)
Dichte	1.7835 (estimate)
storage temp.	Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit	Soluble in methanol.
Aggregatzustand	Solid
pka	4.02±0.10(Predicted)
Farbe	Off-White
Sensitive	Light Sensitive
BRN	2436216
InChI	InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
InChIKey	LDDHMKANNXWUAK-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC=C(C)C(I)=C1
CAS Datenbank	82998-57-0(CAS DataBase Reference)

Sicherheit

Kennzeichnung gefährlicher	Xi
R-Sätze:	36/37/38
S-Sätze:	26-37/39-24/25
WGK Germany	3
HazardClass	IRRITANT
HS Code	29163990
Speicherklasse	11 - Combustible Solids
Hazard Classifications	Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

Gefahreninformationscode (GHS)

3-Iodo-4-methylbenzoic acid Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R36/37/38:Reizt die Augen, die Atmungsorgane und die Haut.
S-Sätze Betriebsanweisung:
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
S37/39:Bei der Arbeit geeignete Schutzhandschuhe und Schutzbrille/Gesichtsschutz tragen.
S24/25:Berührung mit den Augen und der Haut vermeiden.
Chemische Eigenschaften
beige to brown crystalline powder
Verwenden
3-Iodo-4-methylbenzoic acid has been used in the preparation of unlabeled N-succinimidyl 4-guanidinomethyl-3-iodobenzoate (SGIMB) and boc-protected derivative of SGIMB (Boc-SGMIB).
Synthese

90347-66-3

82998-57-0

The general procedure for the synthesis of 3-iodo-4-methylbenzoic acid from methyl 3-iodo-4-methylbenzoate was as follows: methyl 3-iodo-4-methylbenzoate (3 g, 10.9 mmol, 1 eq.) was dissolved in methanol (30 mL), followed by addition of sodium hydroxide (1.3 g, 32.7 mmol, 3 eq.) and water (15 mL). The reaction mixture was stirred at room temperature for 14 hours. Upon completion of the reaction, the solution was concentrated under reduced pressure and subsequently diluted with the addition of water. The pH of the reaction mixture was adjusted with concentrated hydrochloric acid to 3. The precipitated solid was collected by filtration and dried under reduced pressure to afford the target product 3-iodo-4-methylbenzoic acid in a yield of 2.7 g (96% yield). The 1H NMR (400 MHz, DMSO-d6) data of the product were as follows: δ 2.44 (s, 3H), 7.45 (d, J=8.00 Hz, 1H), 7.85 (d, J=3.18 Hz, 1H), 8.31 (s, 1H).
Einzelnachweise
[1] Patent: WO2010/30538, 2010, A2. Location in patent: Page/Page column 197
[2] Patent: WO2011/112186, 2011, A1. Location in patent: Page/Page column 196
[3] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 17, p. 5004 - 5008

3-Iodo-4-methylbenzoic acid Upstream-Materialien And Downstream Produkte

3-Iodo-4-methylbenzoic acid Anbieter Lieferant Produzent Hersteller Vertrieb Händler.

82998-57-0, 3-Iodo-4-methylbenzoic acid Verwandte Suche:

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