tert-Butyl 4-bromo-2-fluorobenzoate

HCID 46738774

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Grundinformationen

CAS: 889858-12-2
Standard-SMILES: CC(C)(C)OC(=O)c1ccc(Br)cc1F
InChIKey: ZPGZHSAOCVWZMR-UHFFFAOYSA-N
Summenformel: C11H12BrFO2
Durchschnittliche Molmasse: 275,11 g/mol
Monoisotopische Masse: 274,00047

Namen und Bezeichner

Bevorzugter Name: tert-Butyl 4-bromo-2-fluorobenzoate
IUPAC: tert-butyl 4-bromo-2-fluorobenzoate
Englischer Name: tert-Butyl 2-bromo-4-fluorobenzoate
Summenformel: C11H12BrFO2
Molmasse: 275.11

Namen und Synonyme

TERT-BUTYL 4-BROMO-2-FLUOROBENZOATE889858-12-2DTXSID80674425RefChem:188192DTXCID80625174810-257-8MFCD08703426tert-butyl 4-bromo-2-fluoro-benzoatetert-Butyl4-bromo-2-fluorobenzoate4-Bromo-2-fluoro-benzoic acid tert-butyl esterSCHEMBL6433182-methylpropan-2-yl 4-bromo-2-fluorobenzoate

Weitere Namen anzeigen

tert-Butyl 2-fluoro-4-bromobenzoatetera-butyl 4-Bromo-2-fluorobenzoatetert-Butyl 2-bromo-4-fluorobenzoateBenzoic acid,4-bromo-2-fluoro-, 1,1-dimethylethyl ester

EC 810-257-82-Methylpropan-2-yl 4-bromo-2-fluorobenzoate; 4-Bromo-2-fluoro-benzoic Acid 1,1-Dimethylethyl EsterZPGZHSAOCVWZMR-UHFFFAOYSA-NAKOS013211450CS-W008639DS-3349AC-30114FB106105

Datenbank-Bezeichner

CAS: 889858-12-2
PubChem CID: 46738774
DTXSID: DTXSID80674425
EC Number: 810-257-8
Nikkaji: J2.566.944D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 15
Formalladung: 0
Komplexität: 237

Physikochemische Eigenschaften

Siedepunkt: 305.7 · 305.7±27.0 °C(Predicted)
Dichte: 1.394 · 1.394±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Clear Colourless

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.