3-Hydroxy-4-methoxybenzylalkohol

3-Hydroxy-4-methoxybenzyl alcohol

HCID 78089CAS 4383-06-6

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Grundinformationen

Standard-SMILES: COc1ccc(CO)cc1O
InChIKey: WHKRHBLAJFYZKF-UHFFFAOYSA-N
Summenformel: C8H10O3
Durchschnittliche Molmasse: 154,16 g/mol
Monoisotopische Masse: 154,06299418

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxy-4-methoxybenzyl alcohol
IUPAC: 5-(hydroxymethyl)-2-methoxyphenol
Lokaler Name: 3-Hydroxy-4-methoxybenzylalkohol
Englischer Name: 3-Hydroxy-4-methoxybenzyl alcohol
Summenformel: C8H10O3
Molmasse: 154.16

Namen und Synonyme

3-Hydroxy-4-methoxybenzyl alcohol5-(Hydroxymethyl)-2-methoxyphenolBenzenemethanol, 3-hydroxy-4-methoxy-DTXSID40195949EINECS 224-489-7NSC 93802RefChem:502432DTXCID30118440224-489-74383-06-6Isovanillyl alcohol3-Hydroxy-4-methoxybenzylalcohol

Weitere Namen anzeigen

RARECHEM AL BD 00683-Hydroxy-4-methoxybIsovanillylAlcohol>2-methoxy-5-methylol-phenol2-methyl-1-phenylprop-2-en-1-ol2-Methoxy-5-(hydroxymethyl)phenol

MFCD000046445-hydroxymethyl-2-methoxyphenol4-Methoxy-3-hydroxy benzyl alcoholNSC-938023-Hydroxy-4-methoxybenzenemethanolNSC93802FSA5FY5PE7SCHEMBL347472

Datenbank-Bezeichner

CAS: 4383-06-6
PubChem CID: 78089
DTXSID: DTXSID40195949
ChEMBL: CHEMBL1738713
UNII: FSA5FY5PE7
EC Number: 224-489-7
Nikkaji: J80.813J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 49,7 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 116

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index1477.9

Physikochemische Eigenschaften

Schmelzpunkt: 135 · 135-137 °C (lit.)
Siedepunkt: 315.8 · 315.8±27.0 °C(Predicted)
Dichte: 1.226 · 1.226±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 9.75 · 9.75±0.10(Predicted)
Farbe: White to Almost white
BRN: 1867860 · 1867860
InChI: 1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3
InChIKey: WHKRHBLAJFYZKF-UHFFFAOYSA-N
SMILES: COc1ccc(CO)cc1O
CAS Datenbank: 4383 · 4383-06-6(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Hydroxy-4-methoxybenzyl alcohol(4383-06-6)

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 (85.7%): 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 7 reports by companies from 3 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

Regulatory InformationBenzenemethanol, 3-hydroxy-4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (85.7%)

Regulatorische Informationen

Regulatory InformationBenzenemethanol, 3-hydroxy-4-methoxy-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 3
hs_code: 29094990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-Hydroxy-4-methoxybenzyl alcohol was used in preparation of 2-hydroxymethyl-5-methoxy-2,5-cyclohexadiene-1,4-dione by oxidation with Fremy′s salt.