Naphthalin-1,4-diol

1,4-Naphthalenediol

HCID 11305CAS 571-60-8

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Grundinformationen

Standard-SMILES: Oc1ccc(O)c2ccccc12
InChIKey: PCILLCXFKWDRMK-UHFFFAOYSA-N
Summenformel: C10H8O2
Durchschnittliche Molmasse: 160,17 g/mol
Monoisotopische Masse: 160,0524295

Überblick

Naphthalene-1,4-diol is a naphthalenediol and a naphthohydroquinone.

Namen und Bezeichner

Bevorzugter Name: 1,4-Naphthalenediol
IUPAC: naphthalene-1,4-diol
Lokaler Name: Naphthalin-1,4-diol
Englischer Name: 1,4-Dihydroxynaphthalene
Summenformel: C10H8O2
Molmasse: 160.17

Namen und Synonyme

1,4-DihydroxynaphthaleneNaphthalene-1,4-diol571-60-81,4-NAPHTHALENEDIOL1,4-NaphthohydroquinoneNaphthohydroquinoneHydronaphthoquinone1,4-Naphthoquinolalpha-NaphthoquinhydroneAML1P6T42CCCRIS-7897DTXSID5060350

Weitere Namen anzeigen

1,4-NDO1.4-Dihydroxyn1,4-NAPTHALENEDIOLNaphthalin-1,4-diol

CHEBI:34063RefChem:416973DTXCID0042165CHEBI:51475209-336-4C10H8O2EINECS 209-336-41,4-Naphththalenediol

Datenbank-Bezeichner

CAS: 571-60-8
PubChem CID: 11305
DTXSID: DTXSID5060350
ChEMBL: CHEMBL206816
ChEBI: CHEBI:34063
UNII: AML1P6T42C
EC Number: 209-336-4
Nikkaji: J6.537D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 40,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 140

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesAngular frequency

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP2.24

Physikochemische Eigenschaften

Schmelzpunkt: 191 · 191-192 °C (dec.)
Siedepunkt: 246.06 °C · 246.06°C (rough estimate)
Dichte: 1.0924 · 1.0924 (rough estimate)
Brechungsindex: 1.5178 · 1.5178 (estimate)
storage temp.: Refrigerator
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: crystals
pka: 1 · pK1:9.37;pK2:10.93 (26°C，μ=0.65)
Farbe: Grey
Wasserlöslichkeit: slightly soluble
BRN: 1307689 · 1307689
InChI: 1S/C10H8O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,11-12H
InChIKey: PCILLCXFKWDRMK-UHFFFAOYSA-N
SMILES: Oc1ccc(O)c2ccccc12
CAS Datenbank: 571 · 571-60-8(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1,4-Naphthalenediol(571-60-8)
EPA chemische Informationen: 1 · 1,4-Naphthalenediol (571-60-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

F: 8-10-16-23
wgk: 3
tsca: TSCA listed
hs_code: 2921450090
RTECS-Nr.: QJ4730000
risk_code: 22-37/38-41-43-36/37/38-25
hazard_code: Xn,T
safety_code: 26-39-45-36/37/39-28A-24
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing Information1,4-Naphthalenediol: ACTIVE

Anwendungen · 1 Eintrag

Verwenden1,4-Dihydroxynaphthalene is frequently used in organic synthesis as a reagent. In particular, it is used in the synthesis of a pH independent and cell permeant fluorescent dye, a hydroxyl regioisomeric 3'',4''-benzorhodol, which can be used as a fluorescent chemosensor and biomarker for biological applications.