CAS 880-50-2 3-Fluoroadamantane-1-carboxylic acid (HCID 13431)

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Grundinformationen

CAS: 880-50-2
Standard-SMILES: O=C(O)C12CC3CC(CC(F)(C3)C1)C2
InChIKey: SJULXDNAWKQQEV-UHFFFAOYSA-N
Summenformel: C11H15FO2
Durchschnittliche Molmasse: 198,23 g/mol
Monoisotopische Masse: 198,10560788

Namen und Bezeichner

Bevorzugter Name: 3-Fluoroadamantane-1-carboxylic acid
IUPAC: 3-fluoroadamantane-1-carboxylic acid
Englischer Name: 1-Fluoro-3-adamantanecarboxylic acid
Summenformel: C11H15FO2
Molmasse: 198.23

Namen und Synonyme

3-fluoroadamantane-1-carboxylic acidRefChem:501929804-555-7880-50-21-Fluoro-3-adamantanecarboxylic acidNSC646340Tricyclo[3.3.1.13,7]decane-1-carboxylicacid, 3-fluoro-3-Fluoro-1-adamantanecarboxylic acidBRN 26934913-ADAMANTANECARBOXYLIC ACID, 1-FLUORO-SCHEMBL301054CHEMBL2005126

Weitere Namen anzeigen

Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-fluoro-

DTXSID00902090SJULXDNAWKQQEV-UHFFFAOYSA-N3-fluoroadamantane-1-carboxylicacid3-fluoroadamantane-l-carboxylic acidAKOS026729605NSC-646340NCI60_016005CS-0231767

Datenbank-Bezeichner

CAS: 880-50-2
PubChem CID: 13431
DTXSID: DTXSID00902090
ChEMBL: CHEMBL2005126
EC Number: 804-555-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 286

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.；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.