3-TERT-BUTYL-2-HYDROXYBENZALDEHYDE

Bezeichnung:3-TERT-BUTYL-2-HYDROXYBENZALDEHYDE

CAS-Nr24623-65-2

Englisch Name:3-TERT-BUTYL-2-HYDROXYBENZALDEHYDE

CBNumberCB4311777

SummenformelC11H14O2

Molgewicht178.23

MOL-Datei24623-65-2.mol

3-TERT-BUTYL-2-HYDROXYBENZALDEHYDE physikalisch-chemischer Eigenschaften

Siedepunkt	78-79 °C/1 mmHg (lit.)
Dichte	1.041 g/mL at 25 °C (lit.)
Brechungsindex	n20/D 1.544(lit.)
Flammpunkt	>230 °F
storage temp.	Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit	Chloroform (Soluble), DMSO (Sparingly)
Aggregatzustand	Oil
pka	9.55±0.10(Predicted)
Farbe	Pale Yellow to Light Yellow
InChI	InChI=1S/C11H14O2/c1-11(2,3)9-6-4-5-8(7-12)10(9)13/h4-7,13H,1-3H3
InChIKey	ROILLNJICXGZQQ-UHFFFAOYSA-N
SMILES	C(=O)C1=CC=CC(C(C)(C)C)=C1O
EPA chemische Informationen	Benzaldehyde, 3-(1,1-dimethylethyl)-2-hydroxy- (24623-65-2)

Sicherheit

Kennzeichnung gefährlicher	Xi
R-Sätze:	36/37/38
S-Sätze:	26-36
WGK Germany	3
HS Code	29125000
Speicherklasse	11 - Combustible Solids
Hazard Classifications	Eye Irrit. 2 Skin Irrit. 2 STOT SE 3

Gefahreninformationscode (GHS)

3-TERT-BUTYL-2-HYDROXYBENZALDEHYDE 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.
S36:DE: Bei der Arbeit geeignete Schutzkleidung tragen.
Chemische Eigenschaften
light yellow liquid
Verwenden
3-tert-Butyl-2-hydroxybenzaldehyde is used in preparation of coumarin derivative.
Allgemeine Beschreibung
3-tert-Butyl-2-hydroxybenzaldehyde is a mono-tert-butyl substituted 2-hydroxybenzaldehyde that can be synthesized using ethylbromide and 2-tert-butylphenol.
Synthese

50-00-0

88-18-6

24623-65-2

Triethylamine (8.35 mL, 60 mmol) was added dropwise to a stirred suspension of 2-tert-butylphenol (4.55 g, 30 mmol), magnesium chloride (5.71 g, 60 mmol) and paraformaldehyde (2.08 g, 66 mmol) in THF (120 mL) at room temperature. The reaction mixture was heated to reflux with continuous stirring for 3 h. An orange-colored suspension was obtained upon completion of the reaction. The crude product was extracted with EtOAc (3 x 50 mL). If a permanent emulsion is formed, a small amount of diluted HCl is added to break the emulsion. The organic layers were combined, dried with anhydrous MgSO4, filtered and concentrated under reduced pressure to give a light yellow oily product which did not require further purification. The product may gradually change to dark green color during storage. Yield: 90%. The product was a light yellow oil.1H-NMR (CDCl3, 300 MHz) δH: 1.44 (9H, s, 3×CH3), 6.97 (1H, t, J = 7.5 Hz, HAr), 7.41 (1H, dd, J = 1.5 Hz, J = 7.5 Hz, HAr), 7.54 (1H, dd, J = 1.2 Hz, J = 7.5 Hz, HAr), 9.88 (1H, s, CHO), 11.82 (1H, s, OH).
Einzelnachweise
[1] Journal of Medicinal Chemistry, 2007, vol. 50, # 7, p. 1658 - 1667
[2] Advanced Synthesis and Catalysis, 2017, vol. 359, # 22, p. 3990 - 4001
[3] Patent: WO2008/132474, 2008, A1. Location in patent: Page/Page column 31
[4] Advanced Synthesis and Catalysis, 2009, vol. 351, # 9, p. 1325 - 1332
[5] Patent: WO2009/109765, 2009, A1. Location in patent: Page/Page column 27; 28

3-TERT-BUTYL-2-HYDROXYBENZALDEHYDE Upstream-Materialien And Downstream Produkte

3-TERT-BUTYL-2-HYDROXYBENZALDEHYDE Anbieter Lieferant Produzent Hersteller Vertrieb Händler.

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