1,2,3,4-Tetrahydro-2-naphthalinol

1,2,3,4-Tetrahydro-2-naphthalenol

HCID 10747CAS 530-91-6

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Grundinformationen

Standard-SMILES: OC1CCc2ccccc2C1
InChIKey: JWQYZECMEPOAPF-UHFFFAOYSA-N
Summenformel: C10H12O
Durchschnittliche Molmasse: 148,2 g/mol
Monoisotopische Masse: 148,088815

Überblick

structure

Namen und Bezeichner

Bevorzugter Name: 1,2,3,4-Tetrahydro-2-naphthalenol
IUPAC: 1,2,3,4-tetrahydronaphthalen-2-ol
Lokaler Name: 1,2,3,4-Tetrahydro-2-naphthalinol
Englischer Name: 1,2,3,4-Tetrahydro-2-naphthol
Summenformel: C10H12O
Molmasse: 148.2

Namen und Synonyme

1,2,3,4-Tetrahydro-2-naphthol530-91-62-HYDROXYTETRALINTetralol2-Tetralinol2-Hydroxytetralinebeta-Tetralol2-Naphthalenol, 1,2,3,4-tetrahydro-2-Naphthol, 1,2,3,4-tetrahydro-Ac-tetrahydro-beta-naphthol6AE2V413JINSC-5669

Weitere Namen anzeigen

2-TETRALOLB-TetralolTetralin-2-olAc-beta-tetralolTIMTEC-BB SBB008511

1,2,3,4-Tetrahydro-2-naphthalenolDTXSID60870589NSC-44875RefChem:473525DTXCID90818297208-497-81,2,3,4-Tetrahydronaphthalen-2-olMFCD00045575

Datenbank-Bezeichner

CAS: 530-91-6
PubChem CID: 10747
DTXSID: DTXSID60870589
UNII: 6AE2V413JI
EC Number: 208-497-8
Nikkaji: J61.684B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 133

Experimentelle und physikochemische Eigenschaften

PolymersOther Classes -> Alcohols and Polyols, Other

Color/FormLIQUID

Boiling Point140 °C @ 12 MM HG

Melting Point15.5 °C

Physical DescriptionLiquid; [Merck Index]

Other Experimental PropertiesCRYSTALLIZES ON PROLONGED STORAGE @ -50 DEG AND THEN @ -15 °C

Physikochemische Eigenschaften

Schmelzpunkt: 15.5 °C · 15.5 °C
Siedepunkt: 140 °C · 140 °C (12 mmHg)
Dichte: 0.9332 · 0.9332 (rough estimate)
Brechungsindex: 1.562 · 1.562-1.564
storage temp.: Sealed in dry,Room Temperature
pka: 15.04 · 15.04±0.20(Predicted)
Aggregatzustand: Viscous Liquid
Farbe: Clear light yellow to slightly brownish, may darken on storage
InChI: 1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10-11H,5-7H2
InChIKey: JWQYZECMEPOAPF-UHFFFAOYSA-N
SMILES: OC(C1)CCC2=C1C=CC=C2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryEmergency treatment: See Naphthalene. A metabolite of tetralin in rabbits; [HSDB] LD50 (rat) = 1 mL/kg; [RTECS] An irritant; [MSDSonline] See Tetralin.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29071590
risk_code: 36/37/38-22
Toxizität: LD50 orally in rats: 1.0 ml/kg (Draize)
hazard_code: Xn
safety_code: 37/39-26
Speicherklasse: 11 - Combustible Solids
Giftige Stoffe Daten: 530-91-6(Hazardous Substances Data)
Hazard Classifications: Acute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

Metabolism/Metabolites · 2 Einträge

BETA-TETRALOL IS A METABOLITE OF TETRALIN IN RABBITS.

THE MAJOR METABOLITE OF BETA-TETRALOL IN RABBITS IS BETA-TETRALOL GLUCURONIDE.

Verwendung und Herstellung

Methods of ManufacturingPREPD BY HYDROGENATION OF 2-NAPHTHOL IN THE PRESENCE OF PALLADIUM CATALYST: FOREMAN, STORK, US PATENT 2,526,859 (1950 TO LAKESIDE LABS); BY REDUCTION OF 2-NAPHTHOL WITH SODIUM: HUECKEL ET AL; ANN 645, 162 (1961).