3-Bromo-2,2-dimethylpropanoic acid

HCID 271932CAS 2843-17-6

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Grundinformationen

Standard-SMILES: CC(C)(CBr)C(=O)O
InChIKey: FYHBVTYDATZUEE-UHFFFAOYSA-N
Summenformel: C5H9BrO2
Durchschnittliche Molmasse: 181,03 g/mol
Monoisotopische Masse: 179,97859

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-2,2-dimethylpropanoic acid
IUPAC: 3-bromo-2,2-dimethylpropanoic acid
Englischer Name: 3-BROMO-2,2-DIMETHYLPROPIONIC ACID
Summenformel: C5H9BrO2
Molmasse: 181.03

Namen und Synonyme

3-bromo-2,2-dimethylpropanoic acid2843-17-63-Bromo-2,2-dimethylpropionic acidDTXSID50297428RefChem:498322DTXCID40248565629-547-9bromopivalic acidPropanoic acid, 3-bromo-2,2-dimethyl-MFCD000554903-bromo-2,2-dimethyl-propionic acidbeta-Bromopivalic acid

Weitere Namen anzeigen

NSC115937SCHEMBL314782AC8762SBB089744AKOS006343702NSC 115937NSC-115937BS-12967

Datenbank-Bezeichner

CAS: 2843-17-6
PubChem CID: 271932
DTXSID: DTXSID50297428
EC Number: 629-547-9
Nikkaji: J1.177.289G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 98

Physikochemische Eigenschaften

Schmelzpunkt: 48 · 48-50 °C
Siedepunkt: 229.5 · 229.5±23.0 °C(Predicted)
Dichte: 1.522 · 1.522±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, sealed storage, away from moisture
pka: 4.12 · 4.12±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 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 40 reports by companies from 1 notifications to the ECHA C&L Inventory.；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.