4-(1-Naphthyl)-4-oxobutanoic acid

HCID 277786CAS 4653-13-8

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Grundinformationen

Standard-SMILES: O=C(O)CCC(=O)c1cccc2ccccc12
InChIKey: YNEXYDHOGAIPHO-UHFFFAOYSA-N
Summenformel: C14H12O3
Durchschnittliche Molmasse: 228,24 g/mol
Monoisotopische Masse: 228,07864424

Namen und Bezeichner

Bevorzugter Name: 4-(1-Naphthyl)-4-oxobutanoic acid
IUPAC: 4-naphthalen-1-yl-4-oxobutanoic acid
Englischer Name: 4-NAPHTHALEN-1-YL-4-OXO-BUTYRIC ACID
Summenformel: C14H12O3
Molmasse: 228.24

Namen und Synonyme

4-(naphthalen-1-yl)-4-oxobutanoic acid4-(1-Naphthyl)-4-oxobutanoic acidDTXSID10298890RefChem:510392DTXCID40250027672-338-24653-13-84-Naphthalen-1-yl-4-oxo-butyric acid4-naphthalen-1-yl-4-oxobutanoic acidgamma-Oxo-1-naphthalenebutanoic AcidMFCD000865993-(1-naphthoyl)propionic acid

Weitere Namen anzeigen

NSC 408067.CHEMBRDG-BB 51018243-(1-Naphthoyl)-propionic Acid4-(1-NAPHTHYL)-4-OXOBUTYRIC ACIDγ-Oxo-1-naphthalenebutanoic Acidbeta-(1-Naphthoyl)propionic acidγ-Oxo-1-naphthalenebutanoic acid4-keto-4-(1-naphthyl)butyric acid

4-naphthyl-4-oxobutanoic acidQ5MNSC4080674-(1-naphthyl)-4-oxo-butanoic acid1-(3-CARBOXYPROPIONYL)NAPHTHALENEOprea1_410006CBDivE_0048313(1-naphthoyl)propionic acid

Datenbank-Bezeichner

CAS: 4653-13-8
PubChem CID: 277786
DTXSID: DTXSID10298890
ChEMBL: CHEMBL1530549
EC Number: 672-338-2
Nikkaji: J1.963.500G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 54,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 17
Formalladung: 0
Komplexität: 298

Physikochemische Eigenschaften

Schmelzpunkt: 175 ℃ · 175℃
Siedepunkt: 164 · 164-166 °C(Press: 0.5 Torr)
Dichte: 1.249 · 1.249±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 4.53 · 4.53±0.17(Predicted)
CAS Datenbank: 4653 · 4653-13-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): 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, 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 2 reports by companies from 2 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.