12-Bromdodecansure

12-Bromododecanoic Acid

HCID 175468CAS 73367-80-3

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Grundinformationen

Standard-SMILES: O=C(O)CCCCCCCCCCCBr
InChIKey: YYKBWYBUCFHYPR-UHFFFAOYSA-N
Summenformel: C12H23BrO2
Durchschnittliche Molmasse: 279,21 g/mol
Monoisotopische Masse: 278,08814

Namen und Bezeichner

Bevorzugter Name: 12-Bromododecanoic Acid
IUPAC: 12-bromododecanoic acid
Lokaler Name: 12-Bromdodecansure
Englischer Name: 12-Bromododecanoic acid
Summenformel: C12H23BrO2
Molmasse: 279.21

Namen und Synonyme

12-Bromododecanoic acid73367-80-312-Bromolauric acidDodecanoic acid, 12-bromo-DTXSID1049354CHEBI:49519RP072ZQ00EDTXCID8029313RefChem:437326277-401-4MFCD0000273812-Brom-dodecansaeure

Weitere Namen anzeigen

12-BroMododecanoic acid 97%12-Bromododecanoic acid - [B71783]

12-bromo-dodecanoic acid12-bromo-1-dodecanoic acidEINECS 277-401-4SCHEMBL93186C12-Br 12:0NSC660375DB0240512-Br 12:0

Datenbank-Bezeichner

CAS: 73367-80-3
PubChem CID: 175468
DTXSID: DTXSID1049354
ChEMBL: CHEMBL1231458
ChEBI: CHEBI:49519
UNII: RP072ZQ00E
EC Number: 277-401-4
Nikkaji: J309.285B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 11
Schwere Atome: 15
Formalladung: 0
Komplexität: 149

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-55 °C (lit.)
Siedepunkt: 140 · 140-143 °C(Press: 20 Torr)
Dichte: 1.191 · 1.191±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 50 mg/mL, · chloroform: soluble50mg/mL, clear to slightly hazy, colorless to faintly yellow
pka: 4.78 · 4.78±0.10(Predicted)
Aggregatzustand: A crystalline solid
BRN: 1771588 · 1771588
InChI: InChI=1S/C12H23BrO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11H2,(H,14,15)
InChIKey: YYKBWYBUCFHYPR-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCCCCCCBr
CAS Datenbank: 73367 · 73367-80-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): 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, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 3 reports by companies.；There are 2 notifications provided by 2 of 3 reports by companies with hazard statement code(s).；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.