Naphthalin-1-methanol

1-Naphthalenemethanol

HCID 20908CAS 4780-79-4

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Grundinformationen

Standard-SMILES: OCc1cccc2ccccc12
InChIKey: PBLNHHSDYFYZNC-UHFFFAOYSA-N
Summenformel: C11H10O
Durchschnittliche Molmasse: 158,2 g/mol
Monoisotopische Masse: 158,07316494

Überblick

(1-naphthyl)methanol is a naphthylmethanol that is methanol in which one of the hydrogens of the methyl group is replaced by a naphthalen-1-yl group. It has a role as a mouse metabolite.

Namen und Bezeichner

Bevorzugter Name: 1-Naphthalenemethanol
IUPAC: naphthalen-1-ylmethanol
Lokaler Name: Naphthalin-1-methanol
Englischer Name: 1-Naphthalenemethanol
Summenformel: C11H10O
Molmasse: 158.2

Namen und Synonyme

1-NAPHTHALENEMETHANOL4780-79-4naphthalen-1-ylmethanol1-Naphthylmethanol1-Hydroxymethylnaphthalene1-Menaphthyl alcohol1-Naphthylmethyl alcohol(1-naphthyl)methanol1-Naphthylenemethanolalpha-Naphthylcarbinolalpha-Naphthylmethanol4L2MEJ1Q34

Weitere Namen anzeigen

NaphthaleneMethanol1-menaphthylalcoholFC7H1-NaphthaLenemethanoL1-Naphtylmethanol1-Naphthylcarbinol1-phthalenemethanolRARECHEM AL BD 0090

NSC-5315CHEBI:38137DTXSID30197295hydroxymethylnaphthaleneRefChem:433185DTXCID40119786(naphthalen-1-yl)methanol;1-naphthylmethanol225-324-1

Datenbank-Bezeichner

CAS: 4780-79-4
PubChem CID: 20908
DTXSID: DTXSID30197295
ChEMBL: CHEMBL1288
ChEBI: CHEBI:38137
UNII: 4L2MEJ1Q34
EC Number: 225-324-1
Nikkaji: J215A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 144

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Metabolite of Terbinafine

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

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

LogP2.37

Physikochemische Eigenschaften

Schmelzpunkt: 61 · 61-63 °C (lit.)
Siedepunkt: 301 °C/715 · 301 °C/715 mmHg (lit.)
Dichte: 1.1039 · 1.1039
Brechungsindex: 1.544 · 1.5440 (estimate)
Flammpunkt: 301 °C/715mm · 301°C/715mm
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
pka: 14.22 · 14.22±0.10(Predicted)
Aggregatzustand: Fine Crystalline Powder
Farbe: Yellow
BRN: 2042532 · 2042532
InChI: InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2
InChIKey: PBLNHHSDYFYZNC-UHFFFAOYSA-N
SMILES: C1(CO)=C2C(C=CC=C2)=CC=C1
CAS Datenbank: 4780 · 4780-79-4(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-Naphthalenemethanol(4780-79-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information1-Naphthalenemethanol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)