11-Cyanundecansure

11-Cyanoundecanoic acid

HCID 79879CAS 5810-18-4

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Grundinformationen

Standard-SMILES: N#CCCCCCCCCCCC(=O)O
InChIKey: YKHZGLKQBYTRHO-UHFFFAOYSA-N
Summenformel: C12H21NO2
Durchschnittliche Molmasse: 211,3 g/mol
Monoisotopische Masse: 211,15722891

Namen und Bezeichner

Bevorzugter Name: 11-Cyanoundecanoic acid
IUPAC: 11-cyanoundecanoic acid
Lokaler Name: 11-Cyanundecansure
Englischer Name: 11-Cyano-1-undecanoic acid
Summenformel: C12H21NO2
Molmasse: 211.3

Namen und Synonyme

11-Cyanoundecanoic acid5810-18-4Undecanoic acid, 11-cyano-UNII-2B6O27O3HO2B6O27O3HOEINECS 227-373-4NSC-59854DTXSID40206827NSC 59854RefChem:77800DTXCID70129318227-373-4

Weitere Namen anzeigen

CUA

11-CYANO-1-UNDECANOIC ACID11-CYANO-1-UNDECANOICACIDMFCD00002731NSC5985411-cyano-undecanoic acidSCHEMBL609292orb317648811-Cyanoundecanoic acid, 97%

Datenbank-Bezeichner

CAS: 5810-18-4
PubChem CID: 79879
DTXSID: DTXSID40206827
UNII: 2B6O27O3HO
EC Number: 227-373-4
Nikkaji: J21.849I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 61,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 10
Schwere Atome: 15
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 57 °C · 57 °C
Siedepunkt: 381.7 · 381.7±15.0 °C(Predicted)
Dichte: 0.984 · 0.984±0.06 g/cm3(Predicted)
pka: 4.78 · 4.78±0.10(Predicted)
InChI: InChI=1S/C12H21NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-10H2,(H,14,15)
InChIKey: YKHZGLKQBYTRHO-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCC#N

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, 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. 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.