1,4-Benzodioxan-2-methanol

1,4-Benzodioxane-2-methanol

HCID 19314CAS 3663-82-9

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Grundinformationen

Standard-SMILES: OCC1COc2ccccc2O1
InChIKey: GWQOQQVKVOOHTI-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Namen und Bezeichner

Bevorzugter Name: 1,4-Benzodioxane-2-methanol
IUPAC: 2,3-dihydro-1,4-benzodioxin-3-ylmethanol
Lokaler Name: 1,4-Benzodioxan-2-methanol
Englischer Name: 2-Hydroxymethyl-1,4-benzodioxane
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

1,4-Benzodioxane-2-methanol1,4-Benzodioxin-2-methanol, 2,3-dihydro-RefChem:416359222-921-93663-82-92-Hydroxymethyl-1,4-benzodioxane(2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methanol(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-methanol1,4-BENZODIOXAN-2-METHANOL2-Hydroxymethyl-1,4-benzodioxan2,3-Dihydro-1,4-benzodioxin-2-ylmethanol2,3-dihydro-1,4-benzodioxin-3-ylmethanol

Weitere Namen anzeigen

AKOS 276TIMTEC-BB SBB003893(1,4-Benzodioxan-2-yl)methanol2-O,3-O-(1,2-Phenylene)glycerol2-Hydroxymethyl-1,4-benzodioxan,98%2-Hydroxymethyl-1,4-benzodioxane>

MFCD00006822(2,3-dihydro-1,4-benzodioxin-2-yl)methanolNSC 515022,3-Dihydro-1,4-benzodioxin-2-methanolNSC-1880NSC-36118NSC1880NSC36118

Datenbank-Bezeichner

CAS: 3663-82-9
PubChem CID: 19314
DTXSID: DTXSID101283793
UNII: SVU3C427GP
EC Number: 222-921-9
Nikkaji: J71.430E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 38,7 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 149

Physikochemische Eigenschaften

Schmelzpunkt: 87 · 87-90 °C(lit.)
Siedepunkt: 286 °C · 286 °C
Dichte: 1.213 · 1.213
Brechungsindex: 1.55 · 1.5500 (estimate)
Flammpunkt: 124 ℃ · 124℃
storage temp.: Sealed in dry,Room Temperature
pka: 13.98 · 13.98±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
BRN: 83736 · 83736
InChI: 1S/C9H10O3/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7,10H,5-6H2
InChIKey: GWQOQQVKVOOHTI-UHFFFAOYSA-N
SMILES: OCC1COc2ccccc2O1
CAS Datenbank: 3663 · 3663-82-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information1,4-Benzodioxin-2-methanol, 2,3-dihydro-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 29329990
RTECS-Nr.: DF3660000
safety_code: 24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden2-Hydroxymethyl-1,4-benzodioxane is a substituted benzodioxane with antihepatotoxic activity. 2-Hydroxymethyl-1,4-benzodioxane is used as an intermediate in the preparation of Guanoxan (G839500).