1-Naphthalenepropionic acid

HCID 95254CAS 3243-42-3

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Grundinformationen

Standard-SMILES: O=C(O)CCc1cccc2ccccc12
InChIKey: PRLKVVMRQFFIOQ-UHFFFAOYSA-N
Summenformel: C13H12O2
Durchschnittliche Molmasse: 200,23 g/mol
Monoisotopische Masse: 200,08372962

Namen und Bezeichner

Bevorzugter Name: 1-Naphthalenepropionic acid
IUPAC: 3-naphthalen-1-ylpropanoic acid
Englischer Name: 3-(1-Naphthyl)-propionic acid
Summenformel: C13H12O2
Molmasse: 200.23

Namen und Synonyme

3243-42-31-Naphthalenepropionic acidDTXSID60186177RefChem:76473DTXCID701086683-(1-Naphthyl)propionic acid3-(naphthalen-1-yl)propanoic acid1-Naphthalenepropanoic acid3-(1-Naphthyl)propanoic acid3-(1-Naphthyl)-propionic acidMFCD000330583-naphthalen-1-ylpropanoic acid

Weitere Namen anzeigen

RARECHEM AH CK 0145LABOTEST-BB LT004089593-(2-furanyl)-1-propanol3-Naphth-1-ylpropionic acid3-naphthalen-1-ylpropanoicaci

3-(naphth-1-yl)propanoic acid3-naphthalen-1-yl-propionic acid3-naphthylpropanoic acidalpha-Naphthylpropionatenaphthalenepropanoic acidSCHEMBL297764SCHEMBL298311F9995-0955

Datenbank-Bezeichner

CAS: 3243-42-3
PubChem CID: 95254
DTXSID: DTXSID60186177
ChEMBL: CHEMBL1904054
EC Number: 671-468-7
Nikkaji: J391.381C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 225

Physikochemische Eigenschaften

Schmelzpunkt: 157 · 157-159°C
Siedepunkt: 297.96 °C · 297.96°C (rough estimate)
Dichte: 1.0907 · 1.0907 (rough estimate)
Brechungsindex: 1.5951 · 1.5951 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly, Heated), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.56 · 4.56±0.10(Predicted)
Farbe: White to Off-White
CAS Datenbank: 3243 · 3243-42-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (14.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (85.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.