2-Hydroxy-5-methylisophthalaldehyd

2,6-Diformyl-4-methylphenol

HCID 81744CAS 7310-95-4

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Grundinformationen

Standard-SMILES: Cc1cc(C=O)c(O)c(C=O)c1
InChIKey: ZBOUXALQDLLARY-UHFFFAOYSA-N
Summenformel: C9H8O3
Durchschnittliche Molmasse: 164,16 g/mol
Monoisotopische Masse: 164,04734411

Namen und Bezeichner

Bevorzugter Name: 2,6-Diformyl-4-methylphenol
IUPAC: 2-hydroxy-5-methylbenzene-1,3-dicarbaldehyde
Lokaler Name: 2-Hydroxy-5-methylisophthalaldehyd
Englischer Name: 2-Hydroxy-5-methylisophthalaldehyde
Summenformel: C9H8O3
Molmasse: 164.16

Namen und Synonyme

2-Hydroxy-5-methylisophthalaldehyde7310-95-42,6-diformyl-4-methylphenolNSC-243727V6R37R6AU3RefChem:473282230-768-42-hydroxy-5-methylbenzene-1,3-dicarbaldehyde2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde1,3-Benzenedicarboxaldehyde, 2-hydroxy-5-methyl-MFCD00016596Diformylcresol

Weitere Namen anzeigen

AKOS BC-17252,6-Diformyl-4-methylphenol,99%2-HYDROXY-5-METHYLISOPHTHALDEHYDE2-HYDROXY-5-METHYLISOPHTHALALDEHYD5-Methyl-2-hydroxyisophthalaldehyde2-Hydroxy-5-methylisophthalaldehyde>2-Hydroxy-5-methylbenzene-1,3-dicarbaldehyde5-Methyl-2-hydroxy-1,3-benzenedicarbaldehyde

NSC243727YSZC4373-Formyl-5-methylsalicylaldehydeNSC 2437275-methyl-2-hydroxy-1,3-benzenedicarboxaldehyde4-methyl-2,6-diformylphenolEINECS 230-768-42,6-diformyl-p-cresol

Datenbank-Bezeichner

CAS: 7310-95-4
PubChem CID: 81744
DTXSID: DTXSID60223374
ChEMBL: CHEMBL3904097
UNII: V6R37R6AU3
EC Number: 230-768-4
Nikkaji: J1.803.860I、J208.612C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 161

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-130 °C (lit.)
Siedepunkt: 251.61 °C · 251.61°C (rough estimate)
Dichte: 1.2132 · 1.2132 (rough estimate)
Brechungsindex: 1.538 · 1.5380 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 6.69 · 6.69±0.23(Predicted)
Farbe: White to Yellow to Orange
InChI: InChI=1S/C9H8O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-5,12H,1H3
InChIKey: ZBOUXALQDLLARY-UHFFFAOYSA-N
SMILES: C1(C=O)=CC(C)=CC(C=O)=C1O
CAS Datenbank: 7310 · 7310-95-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29124990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde (2-hydroxy-5-methylisophthalaldehyde) is suitable reagent used in the synthesis of 2-(2′-vinyloxyethoxy)-5-methylisophthaldehyde and chiral calixsalen macrocycles.2-Hydroxy-5-methyl-1,3-benzenedicarboxaldehyde may be used in the synthesis of the following:3-[(2,4-Dichlorophenyl)iminomethyl]-2-hydroxy-5-methylbenzaldehyde, a Schiff base.2-Hydroxy-3-methoxymethyl-5-methylbenzaldehyde.Acyclic Schiff-base ligands.Macrobicyclic ligands (MSB).4-Methyl-2,6-divinylphenol.2-Hydroxy-3-dimethoxymethyl-5-methylbenzaldehyde.