3-Bromo-5-(trifluoromethyl)benzoic acid

HCID 11086788

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Grundinformationen

CAS: 328-67-6
Standard-SMILES: O=C(O)c1cc(Br)cc(C(F)(F)F)c1
InChIKey: AMZBKZQMAZWIJM-UHFFFAOYSA-N
Summenformel: C8H4BrF3O2
Durchschnittliche Molmasse: 269,01 g/mol
Monoisotopische Masse: 267,93468

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-5-(trifluoromethyl)benzoic acid
IUPAC: 3-bromo-5-(trifluoromethyl)benzoic acid
Englischer Name: 3-Bromo-5-(trifluoromethyl)benzoic acid
Summenformel: C8H4BrF3O2
Molmasse: 269.02

Namen und Synonyme

3-Bromo-5-(trifluoromethyl)benzoic acid328-67-6DTXSID20454763RefChem:277525DTXCID10405582630-026-3Benzoic acid, 3-bromo-5-(trifluoromethyl)-MFCD034121863-Bromo-5-(trifluoromethyl)benzoicacid3-trifluoromethyl-5-bromobenzoic acidAKOS005256161AB14379

Weitere Namen anzeigen

Bromotrifluoromethylbenzoic acid3-Bromo-5-(trifluoromethyl)benzoic3-Bromo-5-(trifluoromethyl)benzoicaci3-Bromo-5-(trifluoromethyl)benzoic Acid >3-Bromo-5-(trifluoromethyl)benzoic acid ,98%3-Bromo-5-carboxybenzotrifluoride, 5-Bromo-alpha,alpha,alpha-trifluoro-m-toluic acid

AC-39233-bromo-5-trifluoromethylbenzoic acid5-bromo-3-(trifluoromethyl)benzoic acid3-Bromo-5-trifluoromethylbenzoicacid3-Bromo-5-trifluoromethyl-benzoic acidAM200601153-bromo-5-trifluoromethylSCHEMBL494019

Datenbank-Bezeichner

CAS: 328-67-6
PubChem CID: 11086788
DTXSID: DTXSID20454763
EC Number: 630-026-3

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

Schmelzpunkt: 132.3 · 132.3-132.8
Siedepunkt: 284.3 · 284.3±40.0 °C(Predicted)
Dichte: 1.773 · 1.773±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.38 · 3.38±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Light yellow
InChI: InChI=1S/C8H4BrF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: AMZBKZQMAZWIJM-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC(Br)=C1
CAS Datenbank: 328 · 328-67-6(CAS DataBase Reference)

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 (66.7%): 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.