5-Methylresorcin

3,5-DIHYDROXYTOLUENE · 5-METHYLRESORCINOL · Methylresorcinol · Resorcinol, 5-methyl- · 5-Methyl-benzene-1,3-diol · 1,3-DIHYDROXY-5-METHYLBENZENE · Orcil · Orcin

https://huagongshe.com/de/chemical/10436

Identifikatoren & physikalische Daten

CAS No.	504-15-4
Summenformel	C7H8O2
Durchschnittliche Molmasse	124,14 g/mol
Monoisotopische Masse	124,0524295 g/mol
SMILES	Cc1cc(O)cc(O)c1
InChIKey	OIPPWFOQEKKFEE-UHFFFAOYSA-N
PubChem CID	10436
ChEMBL	CHEMBL110059
ChEBI	CHEBI:16536
EC No.	207-984-2
DTXSID	DTXSID2060123
Lokaler Name	5-Methylresorcin

Chemische & physikalische Eigenschaften

XLogP	1,6
Polarare Oberfläche (TPSA)	40,5
H-Brücken-Donoren	2
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	0
Schwere Atome	9
Formalladung	0
Komplexität	82,9
Stoffklassen	Other Classes -> Phenols
SpringerMaterials Properties	Boiling point
Dampfdruck	0.0028 [mmHg]
Physical Description	Solid[Sigma-Aldrich MSDS]
Schmelzpunkt	106-112 °C(lit.)
Siedepunkt	290 °C
Dichte	1.2900
Brechungsindex	1.4922 (estimate)
Flammpunkt	159 °C
Lagerbedingungen	Store at <= 20°C.
Löslichkeit	80g/l
pKa (Säurekonstante)	9.56±0.10(Predicted)
Aggregatzustand	Crystalline Powder or Crystals
Farbe	Pink-gray to pink-brown
Merck	14,6864
BRN	1071903
Stabilität	Hygroscopic
InChI	1S/C7H8O2/c1-5-2-6(8)4-7(9)3-5/h2-4,8-9H,1H3
InChIKey	OIPPWFOQEKKFEE-UHFFFAOYSA-N
SMILES	Cc1cc(O)cc(O)c1
LogP (Verteilungskoeffizient)	1.221 (est)
CAS Datenbank	504-15-4(CAS DataBase Reference)
NIST chemische Informationen	3,5-Dihydroxytoluene(504-15-4)
EPA chemische Informationen	1,3-Benzenediol, 5-methyl- (504-15-4)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 66 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Chemical: 1,3-Benzenediol, 5-methyl-Orcinol: Does not have an individual approval but may be used under an appropriate group standard
Weitere Sicherheitsinformationen	Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Gefahrenübersicht	Causes convulsions and coma in subcutaneous lethal-dose studies of guinea pigs and rats[RTECS] A skin and strong eye irritantHarmful by ingestionProlonged or repeated exposure may cause eye injury[Sigma-Aldrich MSDS] See 2-Methyl-1,4-hydroquinone, 1,3-Benzenediol, 2-methyl-, Resorcinol, and Cresol, all isomers.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
UN-Transportnummer	2811
Zollcode	29072900
RTECS-Nr.	VH2100000
R-Sätze (R)	22-36/37/38-41-37/38-20/21/22
Toxizität	LD50 orally in Rabbit: > 2000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
Gefahrensymbole	Xn
Sicherheitshinweise (S)	22-26-36-37/39

Anwendungen & Verwendung

Verwenden

Orcinol can be used to synthesize:Orcinol-containing azacryptands for use in optical amplifiers and light-emitting devices.Ternary co-crystal with 4,4′-bipyridine.Low-density carbon aerogels in the presence of formaldehyde.PEG-orcinol coumarins with potent tyrosinase inhibitory activity.

Herstellung & Synthese

synthetische

Orcinol has been isolated from numerous lichen fungi (Robiquet, 1829) and can be synthesized by decarboxylation of orsellinic acid in Umbilicaria papulosa and Gliocladium roseum (Pettersson, 1965; Mosbach and Ehrensvard, 1966).Orcinol was first prepared by dehydroacetic acid, a conversion that involved ring-opening of the pyrone to a triketone. This early experiment helped establish the rich condensation chemistry of polyketides. It can be obtained by fusing extract of aloes with potash, followed by acidification.US3865884A: Preparation of orcinol