2-Brom-2-methylpropionsure

2-Bromo-2-methylpropanoic acid

HCID 74924CAS 2052-01-9

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: CC(C)(Br)C(=O)O
InChIKey: XXSPGBOGLXKMDU-UHFFFAOYSA-N
Summenformel: C4H7BrO2
Durchschnittliche Molmasse: 167 g/mol
Monoisotopische Masse: 165,96294156

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-2-methylpropanoic acid
IUPAC: 2-bromo-2-methylpropanoic acid
Lokaler Name: 2-Brom-2-methylpropionsure
Englischer Name: 2-Bromo-2-methylpropionic acid
Summenformel: C4H7BrO2
Molmasse: 167

Namen und Synonyme

2-Bromo-2-methylpropanoic acid2-Bromo-2-methylpropionic acid2052-01-9Propanoic acid, 2-bromo-2-methyl-Isobromobutyric acidalpha-Bromoisobutyric acid.alpha.-Bromoisobutyric acidPropionic acid, 2-bromo-2-methyl-bromoisobutyric acidCCRIS 9046821P2R6B0AEINECS 218-139-2

Weitere Namen anzeigen

2-BROMOISOBUTYRIC ACIDA-BROMOISOBUTYRIC ACIDα-Bromoisobutyric acidα-Bromoisobutyric acid2-bromo-2-methyl-Propanoicacid2-broMo isobutyratepha-Bromoisobutyric acid

NSC 41213NSC-41213alpha-Bromo-alpha-methylpropionic acidDTXSID8062151.ALPHA.-BROMOISOBUTYRIC ACID [MI]BROMO-2-METHYLPROPIONIC ACID, 2-RefChem:466169DTXCID1036333

Datenbank-Bezeichner

CAS: 2052-01-9
PubChem CID: 74924
DTXSID: DTXSID8062151
UNII: 821P2R6B0A
EC Number: 218-139-2
Nikkaji: J1.795G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 7
Formalladung: 0
Komplexität: 87,7

Physikochemische Eigenschaften

Schmelzpunkt: 44 · 44-47 °C(lit.)
Siedepunkt: 198 · 198-200 °C(lit.)
Dichte: 1.43 g/cm3 · 1.43 g/cm3
Brechungsindex: 1.457 · 1.4570 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
Löslichkeit: soluble in Chloroform, Methanol
pka: 2.91 · 2.91±0.10(Predicted)
Aggregatzustand: Liquid
Farbe: Clear colorless to slightly yellow
Wasserlöslichkeit: Soluble in alcohol and ether. Slightly soluble in water.
Merck: 14 · 14,1421
BRN: 1745543 · 1745543
Stabilität: Stable. Incompatible with strong oxidizing agents, strong bases.
InChI: 1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)
InChIKey: XXSPGBOGLXKMDU-UHFFFAOYSA-N
SMILES: CC(C)(Br)C(O)=O
CAS Datenbank: 2052 · 2052-01-9(CAS DataBase Reference)
NIST chemische Informationen: «alpha»-Bromoisobutyric acid(2052-01-9)
EPA chemische Informationen: 2 · Propanoic acid, 2-bromo-2-methyl- (2052-01-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 6 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1 (100%)

Sicherheitsdaten

F: 13
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29156000
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45-25
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1B

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPropanoic acid, 2-bromo-2-methyl-: ACTIVE

Anwendungen

Verwenden2-Bromo-2-methylpropionic acid is used in the Herceptin functionalization of polyhedral oligomeric silsesquioxane-conjugated oligomers-silica /iron oxide nanoparticles for tumor cell sorting.