3-Hydroxybenzylalkohol

3-Hydroxybenzyl alcohol

HCID 102CAS 620-24-6

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Grundinformationen

Standard-SMILES: OCc1cccc(O)c1
InChIKey: OKVJCVWFVRATSG-UHFFFAOYSA-N
Summenformel: C7H8O2
Durchschnittliche Molmasse: 124,14 g/mol
Monoisotopische Masse: 124,0524295

Überblick

3-hydroxybenzyl alcohol is a hydroxybenzyl alcohol that is phenol substituted at position C-3 by a hydroxymethyl group. It has a role as a metabolite. It is a hydroxybenzyl alcohol and a member of phenols.

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxybenzyl alcohol
IUPAC: 3-(hydroxymethyl)phenol
Lokaler Name: 3-Hydroxybenzylalkohol
Englischer Name: 3-Hydroxybenzyl alcohol
Summenformel: C7H8O2
Molmasse: 124.14

Namen und Synonyme

3-hydroxybenzyl alcohol620-24-63-(Hydroxymethyl)phenol3-HydroxybenzenemethanolBenzenemethanol, 3-hydroxy-m-Hydroxybenzyl alcoholBenzyl alcohol, m-hydroxy-H652F6XF7YCHEBI:17069DTXSID20211035NSC-607353-methylol phenol

Weitere Namen anzeigen

Metaraminol Impurity 3KDS 24053-MethylolphenlRARECHEM AL BD 00673-Hydrosybenzyl Alcohol

meta-hydroxybenzyl alcoholRefChem:502532DTXCID20133526210-633-6KSD 24053-methylolphenolMFCD000046433-Hydroxybenzylalcohol

Datenbank-Bezeichner

CAS: 620-24-6
PubChem CID: 102
DTXSID: DTXSID20211035
ChEMBL: CHEMBL3337531
ChEBI: CHEBI:17069
UNII: H652F6XF7Y
EC Number: 210-633-6
Nikkaji: J1.672A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 83

Experimentelle und physikochemische Eigenschaften

LogP0.5

Physical DescriptionSolid

Collision Cross Section · 2 Einträge

122.3 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

123 Å² [M-H]-

Physikochemische Eigenschaften

Schmelzpunkt: 69 · 69-72 °C (lit.)
Siedepunkt: 300 °C · 300°C
Dichte: 1 · 1,16 g/cm3
Brechungsindex: 1.5035 · 1.5035 (estimate)
Flammpunkt: 300 °C · 300°C
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 1 · pK1:9.83 (25°C)
Aggregatzustand: Crystalline Powder
Farbe: Pink or beige to brown
Wasserlöslichkeit: soluble
BRN: 2041500 · 2041500
InChI: 1S/C7H8O2/c8-5-6-2-1-3-7(9)4-6/h1-4,8-9H,5H2
InChIKey: OKVJCVWFVRATSG-UHFFFAOYSA-N
SMILES: OCc1cccc(O)c1
LogP: 0.49 · 0.490
CAS Datenbank: 620 · 620-24-6(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzenemethanol, 3-hydroxy-(620-24-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.