2,3-Dimethoxybenzylalkohol

2,3-Dimethoxybenzyl alcohol

HCID 79738CAS 5653-67-8

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Grundinformationen

Standard-SMILES: COc1cccc(CO)c1OC
InChIKey: CRLBBOBKCLYCJK-UHFFFAOYSA-N
Summenformel: C9H12O3
Durchschnittliche Molmasse: 168,19 g/mol
Monoisotopische Masse: 168,07864424

Namen und Bezeichner

Bevorzugter Name: 2,3-Dimethoxybenzyl alcohol
IUPAC: (2,3-dimethoxyphenyl)methanol
Lokaler Name: 2,3-Dimethoxybenzylalkohol
Englischer Name: 2,3-Dimethoxybenzyl alcohol
Summenformel: C9H12O3
Molmasse: 168.19

Namen und Synonyme

2,3-Dimethoxybenzyl alcohol5653-67-8Benzenemethanol, 2,3-dimethoxy-EINECS 227-099-5AI3-20629DTXSID20205090NSC 87568NSC 403220RefChem:81802DTXCID20127581227-099-5CRLBBOBKCLYCJK-UHFFFAOYSA-N

Weitere Namen anzeigen

2,3-dimethoxy benzyl alchohol2-VERATRYL ALCOHOLRARECHEM AL BD 0023LABOTEST-BB LT020045362,3-DimethoxybenzylAlcohol>2,3-Dimethoxybenzyl alcohol,99%

InChI=1/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H(2,3-Dimethoxyphenyl)methanolo-Veratryl alcoholMFCD000046122,3-Dimethoxybenzenemethanol2,3-Dimethoxybenzylic AlcoholCS-Z00272,3-Dimethoxybenzyl alcohol, 99%

Datenbank-Bezeichner

CAS: 5653-67-8
PubChem CID: 79738
DTXSID: DTXSID20205090
UNII: 67HS6Y2X2R
EC Number: 227-099-5
Nikkaji: J149.880K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 38,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 127

Physikochemische Eigenschaften

Schmelzpunkt: 48 · 48-51 °C(lit.)
Siedepunkt: 138 · 138-142 °C10 mm Hg(lit.)
Dichte: 1.1322 · 1.1322 (rough estimate)
Brechungsindex: 1.547 · 1.5470 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 14.16 · 14.16±0.10(Predicted)
Aggregatzustand: Crystalline Solid
Farbe: White to light beige
InChI: InChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H3
InChIKey: CRLBBOBKCLYCJK-UHFFFAOYSA-N
SMILES: C1(CO)=CC=CC(OC)=C1OC
LogP: 0.645 · 0.645 (est)
CAS Datenbank: 5653 · 5653-67-8(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,3-Dimethoxybenzyl alcohol(5653-67-8)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationBenzenemethanol, 2,3-dimethoxy-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29094980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36/37-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2,3-Dimethoxybenzyl alcohol has been used to study the solvent isotope effect (D2O versus H2O) on photomethanolysis efficiency and on fluorescence intensity.