3-Bromo-4-(trifluoromethyl)benzoic acid

HCID 22337570CAS 581813-17-4

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(C(F)(F)F)c(Br)c1
InChIKey: OWNPWXHFRGDHMC-UHFFFAOYSA-N
Summenformel: C8H4BrF3O2
Durchschnittliche Molmasse: 269,01 g/mol
Monoisotopische Masse: 267,93468

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-4-(trifluoromethyl)benzoic acid
IUPAC: 3-bromo-4-(trifluoromethyl)benzoic acid
Englischer Name: 3-Bromo-4-(trifluoromethyl)benzoic acid
Summenformel: C8H4BrF3O2
Molmasse: 269.02

Namen und Synonyme

3-Bromo-4-(trifluoromethyl)benzoic acid581813-17-4DTXSID40624946RefChem:277417DTXCID70575699807-063-0MFCD13185386Benzoic acid, 3-bromo-4-(trifluoromethyl)-3-Bromo-4-(trifluoromethyl)benzoicacidSCHEMBL18117243-BROMO-4-TRIFLUOROMETHYLBENZOIC ACIDCL8072

Weitere Namen anzeigen

3-Bromo-4-(trifluoromethyl)benzoic acid 97%2-Bromo-4-carboxybenzotrifluoride, 3-Bromo-alpha,alpha,alpha-trifluoro-p-toluic acid

AKOS015919652BCP20942SCHEMBL296250813-bromo-4-trifluoromethyl-benzoic acidCS-W021859GS-3909AC-28584DA-24030

Datenbank-Bezeichner

CAS: 581813-17-4
PubChem CID: 22337570
DTXSID: DTXSID40624946
EC Number: 807-063-0

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 229

Physikochemische Eigenschaften

Siedepunkt: 292.8 · 292.8±40.0 °C(Predicted)
Dichte: 1.773 · 1.773±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.3 · 3.30±0.10(Predicted)
Aggregatzustand: fine crystalline powder
Farbe: Off white to faint lemon

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 3 reports by companies from 3 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.