2,4-Dihydroxy-3-methylbenzaldehyd

2,4-Dihydroxy-3-methylbenzaldehyde

HCID 80395CAS 6248-20-0

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Cc1c(O)ccc(C=O)c1O
InChIKey: AOPMHYFEQDBXPZ-UHFFFAOYSA-N
Summenformel: C8H8O3
Durchschnittliche Molmasse: 152,15 g/mol
Monoisotopische Masse: 152,04734412

Namen und Bezeichner

Bevorzugter Name: 2,4-Dihydroxy-3-methylbenzaldehyde
IUPAC: 2,4-dihydroxy-3-methylbenzaldehyde
Lokaler Name: 2,4-Dihydroxy-3-methylbenzaldehyd
Englischer Name: 2,4-Dihydroxy-3-methylbenzaldehyde
Summenformel: C8H8O3
Molmasse: 152.15

Namen und Synonyme

2,4-Dihydroxy-3-methylbenzaldehyde3-Methyl-2,4-dihydroxybenzaldehydeBenzaldehyde, 2,4-dihydroxy-3-methyl-4-Formyl-2-methylresorcinolEINECS 228-369-5UNII-8X373W842S8X373W842SDTXSID60641612,4-DIHYDROXY-M-TOLUALDEHYDE.BETA.-RESORCYLALDEHYDE, 3-METHYL-RefChem:82440DTXCID3043360

Weitere Namen anzeigen

2,4-Dihydroxy-3-meth4-Dihydroxy-3-methylbenzaldehyde2,4-Dihydroxy-3-methylbenzaldehyde in Acetonitrile

BETA-RESORCYLALDEHYDE, 3-METHYL-228-369-56248-20-02,4-Dihydroxy-3-methylbenzaldehydMFCD001568832,4-DIHYDROXY-3-METHYL-BENZALDEHYDE4-Hydroxy-3-methylsalicylaldehydeSCHEMBL767452

Datenbank-Bezeichner

CAS: 6248-20-0
PubChem CID: 80395
DTXSID: DTXSID6064161
UNII: 8X373W842S
EC Number: 228-369-5
Nikkaji: J211.475E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 146

Experimentelle und physikochemische Eigenschaften

FragrancesFragrance substance (2,4-Dihydroxy-3-methylbenzaldehyde) -> IFRA amendment 40

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 150 °C · 150 °C
Siedepunkt: 345.7 · 345.7±12.0 °C(Predicted)
Dichte: 1.331 · 1.331±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 7.93 · 7.93±0.23(Predicted)
Farbe: Light Orange to Light Red
InChI: InChI=1S/C8H8O3/c1-5-7(10)3-2-6(4-9)8(5)11/h2-4,10-11H,1H3
InChIKey: AOPMHYFEQDBXPZ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C(C)=C1O
LogP: 1.727 · 1.727 (est)
EPA chemische Informationen: 2 · Benzaldehyde, 2,4-dihydroxy-3-methyl- (6248-20-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzaldehyde, 2,4-dihydroxy-3-methyl-

Benzaldehyde, 2,4-dihydroxy-3-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

tsca: TSCA listed
hs_code: 29124990
safety_code: 24/25

Chemie und Industrie

Verwendung und Herstellung

IFRA Fragrance Standards · 6 Einträge

2,4-Dihydroxy-3-methylbenzaldehyde

Benzaldehyde, 2,4-dihydroxy-3-methyl-; 4-Formyl-2-methylresorcinol

IFRA_STD_131.pdf

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient

General Manufacturing InformationBenzaldehyde, 2,4-dihydroxy-3-methyl-: INACTIVE

Anwendungen

Verwenden4-Formyl-2-methylresorcinol is a reactant in the synthesis of 3-benzo[b]thiophenecoumarin, with potent anti-proliferative activity against breast cancer cell lines