4-Brom-2-methylbenzoesure

Bezeichnung:4-Brom-2-methylbenzoesure

CAS-Nr68837-59-2

Englisch Name:4-Bromo-2-methylbenzoic acid

CBNumberCB0188342

SummenformelC8H7BrO2

Molgewicht215.04

MOL-Datei68837-59-2.mol

Synonyma

4-Brom-2-methylbenzoesure

4-Brom-2-methylbenzoesure physikalisch-chemischer Eigenschaften

Schmelzpunkt	180-184 °C
Siedepunkt	310.1±30.0 °C(Predicted)
Dichte	1.599±0.06 g/cm3(Predicted)
storage temp.	Sealed in dry,Room Temperature
Aggregatzustand	powder to crystal
pka	3.63±0.25(Predicted)
Farbe	White to Almost white
Wasserlöslichkeit	Insoluble in water.
BRN	2249816
InChI	InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey	RVCJOGNLYVNRDN-UHFFFAOYSA-N
SMILES	C(O)(=O)C1=CC=C(Br)C=C1C
CAS Datenbank	68837-59-2(CAS DataBase Reference)

Sicherheit

Kennzeichnung gefährlicher	Xn,Xi
R-Sätze:	22-36/37/38
S-Sätze:	26-36/37/39-36
RIDADR	UN 2811 6.1/PG 3
WGK Germany	3
Hazard Note	Harmful
HazardClass	IRRITANT
PackingGroup	Ⅲ
HS Code	29163990
Speicherklasse	11 - Combustible Solids
Hazard Classifications	Eye Irrit. 2 Skin Irrit. 2

Gefahreninformationscode (GHS)

4-Bromo-2-methylbenzoic acid Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R22:Gesundheitsschädlich beim Verschlucken.
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.
S36/37/39:Bei der Arbeit geeignete Schutzkleidung,Schutzhandschuhe und Schutzbrille/Gesichtsschutz tragen.
S36:DE: Bei der Arbeit geeignete Schutzkleidung tragen.
Chemische Eigenschaften
White to brown crystal powde
Verwenden
A building block which is used in preparation of anthranilic acids possessing antibacterial activity. 4-bromo-2-methylbenzoic acid could be used to synthesis 4-chloro-3'-(2-cyclopentyl-1-oxoisoindolin-5-yl)biphenyl-3-carboxylic acid through Suzuki couplings[1].
Synthese

67832-11-5

68837-59-2

General procedure for the synthesis of 2-methyl-4-bromobenzoic acid from 4-bromo-2-methylbenzonitrile: 4-bromo-2-methylbenzonitrile (1 mmol) was suspended in water (49 mL) and potassium hydroxide (50 mmol) was added. The reaction mixture was stirred overnight under reflux conditions. Upon completion of the reaction, it was cooled to room temperature and the basic aqueous solution was washed with ethyl acetate (3 x 15 mL) to remove unreacted material. Subsequently, the aqueous phase was acidified to pH < 2 with 6 M hydrochloric acid and the acidified aqueous phase was extracted with ethyl acetate (3 x 15 mL). The organic phases were combined, dried with anhydrous sodium sulfate, filtered and concentrated under reduced pressure to give the white solid product 2-methyl-4-bromobenzoic acid. Yield: 60%. Thin Layer Chromatography (TLC) analysis (unfolding agent: dichloromethane/methanol = 9:1): Rf = 0.46. melting point: 182 °C. 1H-NMR (300 MHz, CD3OD) δ (ppm): 7.80 (d, J = 8.4 Hz, 1H, H-6), 7.48 (s, 1H, H-3), 7.42 (d, J = 8.4 Hz, 1H, H- 5), 2.56 (s, H- 5), 2.56 (s, H- 5), 2.56 (s, H- 5). 5), 2.56 (s, 3H, CH3).
Einzelnachweise
[1] Shyama Sidique. “Orally Active Metabotropic Glutamate Subtype 2 Receptor Positive Allosteric Modulators: Structure–Activity Relationships and Assessment in a Rat Model of Nicotine Dependence.” Journal of Medicinal Chemistry 55 22 (2012): 9434–9445.

4-Bromo-2-methylbenzoic acid Upstream-Materialien And Downstream Produkte

4-Brom-2-methylbenzoesure Anbieter Lieferant Produzent Hersteller Vertrieb Händler.

68837-59-2, 4-Bromo-2-methylbenzoic acid Verwandte Suche:

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