2-Brompalmitinsure

2-Bromohexadecanoic acid

HCID 82145

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Grundinformationen

CAS: 18263-25-7
Standard-SMILES: CCCCCCCCCCCCCCC(Br)C(=O)O
InChIKey: DPRAYRYQQAXQPE-UHFFFAOYSA-N
Summenformel: C16H31BrO2
Durchschnittliche Molmasse: 335,32 g/mol
Monoisotopische Masse: 334,15074233

Überblick

2-bromohexadecanoic acid is a bromo fatty acid that is hexadecanoic (palmitic) acid carrying a single bromo substituent at position 2. It has a role as a fatty acid oxidation inhibitor. It is a 2-bromocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a bromo fatty acid. It is functionally related to a hexadecanoic acid.

Namen und Bezeichner

Bevorzugter Name: 2-Bromohexadecanoic acid
IUPAC: 2-bromohexadecanoic acid
Lokaler Name: 2-Brompalmitinsure
Englischer Name: 2-Bromohexadecanoic acid
Summenformel: C16H31BrO2
Molmasse: 335.32

Namen und Synonyme

2-Bromohexadecanoic acid18263-25-72-Bromopalmitic acid2-Bromopalmitatealpha-Bromopalmitic acid2-bromo-hexadecanoic acidDTXSID00377347EI4G5X28ZNSC-58378DTXCID8017734CHEBI:133152alpha-bromopalmitate

Weitere Namen anzeigen

A-BROMOPALMITIC ACIDα-Bromopalmitic acidBromohexadecanoicacid2-bromo-hexadecanoicaci2-Bromohexadecanoicacid97%

RefChem:467285242-137-0Hexadecanoic acid, 2-bromo-.alpha.-Bromopalmitic acidMFCD00004215CHEMBL118417UNII-7EI4G5X28ZEINECS 242-137-0

Datenbank-Bezeichner

CAS: 18263-25-7
PubChem CID: 82145
DTXSID: DTXSID0037734
ChEMBL: CHEMBL118417
ChEBI: CHEBI:133152
UNII: 7EI4G5X28Z
EC Number: 242-137-0
Nikkaji: J236.233C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 7,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 14
Schwere Atome: 19
Formalladung: 0
Komplexität: 207

Experimentelle und physikochemische Eigenschaften

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

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-54 °C
Siedepunkt: 403.4 · 403.4±18.0 °C(Predicted)
Dichte: 1.1985 · 1.1985 (rough estimate)
Brechungsindex: 1.465 · 1.4650 (estimate)
Flammpunkt: 113 °C · 113 °C
storage temp.: RT
Löslichkeit: 1 g/10 · methanol: soluble1g/10 mL, clear, colorless
pka: 2.97 · 2.97±0.21(Predicted)
Aggregatzustand: solid
Farbe: White
BRN: 1726517 · 1726517
Stabilität: 1 year · Stable for 1 year from date of purchase as supplied. Solutions in DMSO or ethanol may be stored at -20°C for up to 2 months.
InChI: InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)
InChIKey: DPRAYRYQQAXQPE-UHFFFAOYSA-N
SMILES: C(O)(=O)C(Br)CCCCCCCCCCCCCC
CAS Datenbank: 18263 · 18263-25-7(CAS DataBase Reference)
EPA chemische Informationen: 2 · Hexadecanoic acid, 2-bromo- (18263-25-7)

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 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.