2,6-Dimethylol-p-cresol (HCID 7039)

Namen und Bezeichner

Bevorzugter Name: 2,6-Dimethylol-p-cresol
IUPAC: 2,6-bis(hydroxymethyl)-4-methylphenol
Lokaler Name: 3,5-Bis(hydroxymethyl)-p-kresol
Englischer Name: 2,6-Bis(hydroxymethyl)-p-cresol
Summenformel: C9H12O3
Molmasse: 168.19

Namen und Synonyme

2,6-Bis(hydroxymethyl)-p-cresol91-04-32,6-Bis(hydroxymethyl)-4-methylphenol2,6-Dimethylol-p-cresol2-Hydroxy-5-methyl-1,3-benzenedimethanol1,3-BENZENEDIMETHANOL, 2-HYDROXY-5-METHYL-2,6-Dimethylol-4-methylphenol2,6-Di(hydroxymethyl)-p-cresolNSC 15838alpha1,alpha,2-TrihydroxymesityleneEINECS 202-036-4BRN 1240237

Weitere Namen anzeigen

(2-Hydroxy-5-Methyl-1,3-phenylene)diMethanol2,6-BIS(HYDROXYMETHYL)-4-CRESOL3,5-bis(hydroxymethyl)-p-cresolAKOS BC-1882AKOS BBS-00000256RARECHEM AL BD 0246

Q99HT08S5NDML-PC.alpha.1,.alpha.3-Mesitylenediol, 2-hydroxy-NSC-1583826DMPCalpha(sup 1),alpha(sup 3),2-Trihydroxymesitylenealpha1,alpha3-Mesitylenediol, 2-hydroxy-DTXSID2059017

Datenbank-Bezeichner

CAS: 91-04-3
PubChem CID: 7039
DTXSID: DTXSID2059017
UNII: Q99HT08S5N
EC Number: 202-036-4
Nikkaji: J182.075C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 60,7 Å²
H-Brücken-Donoren: 3
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 124

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-130 °C(lit.)
Siedepunkt: 237.12 °C · 237.12°C (rough estimate)
Dichte: 1.0812 · 1.0812 (rough estimate)
Dampfdichte: 5.8 · 5.8 (vs air)
Brechungsindex: 1.4371 · 1.4371 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: very faint turbidity in THF
Aggregatzustand: powder to crystal
pka: 10.2 · 10.20±0.23(Predicted)
Farbe: White to Yellow to Orange
BRN: 1240237 · 1240237
InChI: InChI=1S/C9H12O3/c1-6-2-7(4-10)9(12)8(3-6)5-11/h2-3,10-12H,4-5H2,1H3
InChIKey: KUMMBDBTERQYCG-UHFFFAOYSA-N
SMILES: C1(CO)=CC(C)=CC(CO)=C1O
CAS Datenbank: 91 · 91-04-3(CAS DataBase Reference)
NIST chemische Informationen: 1 · A1,a3-mesityllenediol, 2-hydroxy-(91-04-3)
EPA chemische Informationen: 1 · 1,3-Benzenedimethanol, 2-hydroxy-5-methyl- (91-04-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.

Warning

H315 (97.9%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: 1,3-Benzenedimethanol, 2-hydroxy-5-methyl-

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29072990
RTECS-Nr.: CZ6440000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,3-Benzenedimethanol, 2-hydroxy-5-methyl-: ACTIVE

Anwendungen

Verwenden2,6-Bis(hydroxymethyl)-p-cresol was used as a bridging ligand in binuclear oxovanadium(V) compound, which on exposure to white light and aerial oxygen forms an oligomeric compound.

Darstellung · 1 Eintrag

synthetischeThe synthesis method for 2,6-Bis(hydroxymethyl)-p-cresol is as follows:Aqueous formaldehyde (21.5 g, 37%) is added to a solution of p-cresol (10.8 g, 0.1 mol) and NaOH (5.0 g) in HO (20 mL).The mixture is stirred at room temperature for 24 hours.The mixture is filtered and washed with saturated aqueous NaCl (100 mL).The resulting salt is dissolved in water (400 mL) and neutralized with acetic acid.Pale pink crystals are obtained and filtered.The crystals are washed with H2O and dissolved in hot ethyl acetate (40 mL).The solution is dried over Na2SO4 and filtered while still hot.The solution is concentrated to 27 mL and recrystallized overnight.The product crystals are filtered and washed with cold ethyl acetate.The crystals are air dried.