3-Bromo-2,2-dimethyl-1-propanol

HCID 142501CAS 40894-00-6

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Grundinformationen

Standard-SMILES: CC(C)(CO)CBr
InChIKey: KQOQXYPZBYTICM-UHFFFAOYSA-N
Summenformel: C5H11BrO
Durchschnittliche Molmasse: 167,04 g/mol
Monoisotopische Masse: 165,99932707

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-2,2-dimethyl-1-propanol
IUPAC: 3-bromo-2,2-dimethylpropan-1-ol
Englischer Name: 3-Bromo-2,2-dimethyl-1-propanol
Summenformel: C5H11BrO
Molmasse: 167.04

Namen und Synonyme

3-Bromo-2,2-dimethyl-1-propanol40894-00-6DTXSID70193897NSC 127921RefChem:93096DTXCID10116388629-425-5KQOQXYPZBYTICM-UHFFFAOYSA-N3-bromo-2,2-dimethylpropan-1-olMFCD000046833-bromo-2,2-dimethyl-propan-1-ol1-Propanol,3-bromo-2,2-dimethyl-

Weitere Namen anzeigen

1-Propanol, 3-bromo-2,2-dimethyl-3-BroMo-2,2-diMethyl-1-propanol 96%3-BROMO-2,2-DIMETHYL-1-PROPANOL 99+%2,2-DIMETHYL-1-BROMO-3-HYDROXYPROPANEFmoc-menva-oh/3-bromo-2,2-dimethylpropan-1-ol40894-00-6 (1-Propanol,3-bromo-2,2-dimethyl- )

3-bromo-2,2-dimethylpropanol3-bromo-2,2-dimethyl1-propanol3bromo-2,2-dimethyl-1-propanolA825337SY039504CS-0043654D97756EN300-199460

Datenbank-Bezeichner

CAS: 40894-00-6
PubChem CID: 142501
DTXSID: DTXSID70193897
EC Number: 629-425-5
Nikkaji: J1.074.279J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 52

Physikochemische Eigenschaften

Siedepunkt: 184 · 184-187 °C (lit.)
Dichte: 1.358 g/mL · 1.358 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.479(lit.)
Flammpunkt: 168 °F · 168 °F
storage temp.: Store at room temperature
pka: 14.74 · 14.74±0.10(Predicted)
Aggregatzustand: liquid
InChI: InChI=1S/C5H11BrO/c1-5(2,3-6)4-7/h7H,3-4H2,1-2H3
InChIKey: KQOQXYPZBYTICM-UHFFFAOYSA-N
SMILES: C(O)C(C)(C)CBr
CAS Datenbank: 40894 · 40894-00-6(CAS DataBase Reference)

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

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2905599890
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Bromo-2,2-dimethyl-1-propanol was used in the synthesis of 3-bromo-2,2-dimethylpropanal by undergoing oxidation with pyridinium chlorochromate, mixed with silica, in dichloromethane.