4-Hydroxy-3-methylbenzaldehyde

HCID 139901CAS 15174-69-3

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Grundinformationen

Standard-SMILES: Cc1cc(C=O)ccc1O
InChIKey: BAKYASSDAXQKKY-UHFFFAOYSA-N
Summenformel: C8H8O2
Durchschnittliche Molmasse: 136,15 g/mol
Monoisotopische Masse: 136,0524295

Überblick

4-Hydroxy-3-methylbenzaldehyde is a hydroxybenzaldehyde.

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-3-methylbenzaldehyde
IUPAC: 4-hydroxy-3-methylbenzaldehyde
Englischer Name: 4-Hydroxy-3-methylbenzaldehyde
Summenformel: C8H8O2
Molmasse: 136.15

Namen und Synonyme

4-Hydroxy-3-methylbenzaldehyde15174-69-3Benzaldehyde, 4-hydroxy-3-methyl-UNII-P8CUX6265JP8CUX6265JDTXSID10164864RefChem:99197DTXCID6087355626-649-5BAKYASSDAXQKKY-UHFFFAOYSA-N4-Hydroxy-3-methyl-benzaldehydeMFCD00012360

Weitere Namen anzeigen

1-(4-Ethylphenyl)propan-3-one4-Hydroxy-3-methylbenzaldehyde 97%4-Hydroxy-3-Methylbenzaldehyde, 97%+

3-methyl-4-hydroxybenzaldehydeSCHEMBL1429883-methyl-p-hydroxybenzaldehydeCHEBI:1903924-Hydroxy-3-methylbenzaldehyde, 97%AKOS005067737AS-11571BP-13093

Datenbank-Bezeichner

CAS: 15174-69-3
PubChem CID: 139901
DTXSID: DTXSID10164864
ChEBI: CHEBI:190392
UNII: P8CUX6265J
EC Number: 626-649-5
Nikkaji: J526.377H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 122

Physikochemische Eigenschaften

Schmelzpunkt: 118 · 118-120 °C (lit.)
Siedepunkt: 250.6 °C · 250.6°C (estimate)
Dichte: 1.115 · 1.1150 (rough estimate)
Brechungsindex: 1.509 · 1.5090 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly, Heated), Methanol (Slightly)
Aggregatzustand: Crystalline Powder
pka: 8.12 · 8.12±0.18(Predicted)
Farbe: Off-white, tan to brown
InChI: InChI=1S/C8H8O2/c1-6-4-7(5-9)2-3-8(6)10/h2-5,10H,1H3
InChIKey: BAKYASSDAXQKKY-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C(C)=C1
LogP: 1.807 · 1.807 (est)
CAS Datenbank: 15174 · 15174-69-3(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Hydroxy-3-methylbenzaldehyde(15174-69-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: PG3
hs_code: 29124900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Hydroxy-3-methylbenzaldehyde was used in the preparation of a new series of benzothiazole schiff bases which display antitumor activity against cervical cancer. Also used in the synthesis of novel pyrimidine derivatives which possess antibacterial properties against gram-positive and gram-negative bacteria.