2-Bromdodecansure

2-Bromododecanoic acid

HCID 66980CAS 111-56-8

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Grundinformationen

Standard-SMILES: CCCCCCCCCCC(Br)C(=O)O
InChIKey: HXKXBCBZXXQPPD-UHFFFAOYSA-N
Summenformel: C12H23BrO2
Durchschnittliche Molmasse: 279,21 g/mol
Monoisotopische Masse: 278,08814208

Namen und Bezeichner

Bevorzugter Name: 2-Bromododecanoic acid
IUPAC: 2-bromododecanoic acid
Lokaler Name: 2-Bromdodecansure
Englischer Name: 2-Bromododecanoic acid
Summenformel: C12H23BrO2
Molmasse: 279.21

Namen und Synonyme

2-Bromododecanoic acid111-56-8Dodecanoic acid, 2-bromo-2-BromododecanoateDTXSID60870463RefChem:467243DTXCID80818185203-882-72-Bromolauric acid2-Bromododecanoicacid2-bromo-dodecanoic acid.alpha.-Bromolauric acid

Weitere Namen anzeigen

2-bromo-dodecanoicaci2-Bromolauric acid,98%2-Bromododecanoic acid >=98.0%2-Bromolauric acid2-Bromododecanoic acid

MFCD00021693201417-52-9alpha-Bromolauricalpha-Bromolauric acidbromododecanoic acidEINECS 203-882-7.alpha.-BromolauricNSC 79886

Datenbank-Bezeichner

CAS: 111-56-8
PubChem CID: 66980
DTXSID: DTXSID60870463
EC Number: 203-882-7
Nikkaji: J193.595J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 10
Schwere Atome: 15
Formalladung: 0
Komplexität: 160

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]

Physikochemische Eigenschaften

Schmelzpunkt: 30 · 30-32 °C
Siedepunkt: 157 · 157-159 °C (2 mmHg)
Dichte: 1.2688 · 1.2688 (rough estimate)
Brechungsindex: 1.482 · 1.4820 (estimate)
storage temp.: 2 · 2-8°C
Löslichkeit: 1 g/10 · methanol: soluble1g/10 mL, clear, colorless
pka: 2.97 · 2.97±0.21(Predicted)
Aggregatzustand: solid
BRN: 1774990 · 1774990
InChI: 1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)
InChIKey: HXKXBCBZXXQPPD-UHFFFAOYSA-N
SMILES: CCCCCCCCCCC(Br)C(O)=O
EPA chemische Informationen: 2 · Dodecanoic acid, 2-bromo- (111-56-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Dodecanoic acid, 2-bromo-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationDodecanoic acid, 2-bromo-: INACTIVE

Anwendungen

Verwenden2-Bromododecanoic acid was used in the synthesis of carboxylic amphoteric surfactants containing ether tertiary amino and carboxylic groups. It was also used in the synthesis of C12-lipoamino acid.