6-Methoxynaphthalin-2-carbaldehyd

6-Methoxy-2-naphthaldehyde

HCID 76991CAS 3453-33-6

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Grundinformationen

Standard-SMILES: COc1ccc2cc(C=O)ccc2c1
InChIKey: VZBLASFLFFMMCM-UHFFFAOYSA-N
Summenformel: C12H10O2
Durchschnittliche Molmasse: 186,21 g/mol
Monoisotopische Masse: 186,06807956

Überblick

used for fluorometric assays for isozymes of human alcohol dehydrogenase; structure given in first source

Namen und Bezeichner

Bevorzugter Name: 6-Methoxy-2-naphthaldehyde
IUPAC: 6-methoxynaphthalene-2-carbaldehyde
Lokaler Name: 6-Methoxynaphthalin-2-carbaldehyd
Englischer Name: 6-Methoxy-2-naphthaldehyde
Summenformel: C12H10O2
Molmasse: 186.21

Namen und Synonyme

6-Methoxy-2-naphthaldehyde3453-33-66-Methoxy-2-naphthalaldehyde6-methoxy-2-naphthalenecarboxaldehydeDTXSID3057721MONAL-629244L5L5ZYDTXCID40315106m-2n-aldehydeRefChem:543621222-377-26-Methoxynaphthalene-2-carbaldehyde

Weitere Namen anzeigen

TIMTEC-BB SBB010060Mitotane Impurity 17LABOTEST-BB LT01147524ASINEX-REAG BAS 076630256-Methoxy-2-Naphtaldehyde6-Methoxy-2-Naphthaidehyde

6-methoxy-naphthalene-2-carbaldehydeMFCD00081152UNII-9244L5L5ZY2-Naphthalenecarboxaldehyde, 6-methoxy-6-methoxy-2-napthaldehyde2-formyl-6-methoxynaphthalene6-Methoxy-2-naphthaldehyde, 98%CS-W016900

Datenbank-Bezeichner

CAS: 3453-33-6
PubChem CID: 76991
DTXSID: DTXSID3057721
ChEMBL: CHEMBL3561749
UNII: 9244L5L5ZY
EC Number: 222-377-2
Nikkaji: J216.127C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 202

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 81 · 81-84 °C(lit.)
Siedepunkt: 196 °C · 196 °C / 10mmHg
Dichte: 1.169 · 1.169±0.06 g/cm3(Predicted)
Dampfdruck: 0.022 Pa · 0.022Pa at 25℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly, Sonicated)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow to Light orange
Wasserlöslichkeit: 150.1 mg/L · 150.1mg/L at 25℃
BRN: 1945989 · 1945989
InChI: InChI=1S/C12H10O2/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-8H,1H3
InChIKey: VZBLASFLFFMMCM-UHFFFAOYSA-N
SMILES: C1=C2C(C=C(OC)C=C2)=CC=C1C=O
LogP: 2.97 at · 2.97 at 25℃
CAS Datenbank: 3453 · 3453-33-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 6.7% (3 of 45) of reports.

Warning

H315 (93.3%): Causes skin irritation [Warning Skin corrosion/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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.