4-Bromo-2,6-difluorobenzoic acid

HCID 2773298

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Grundinformationen

CAS: 183065-68-1
Standard-SMILES: O=C(O)c1c(F)cc(Br)cc1F
InChIKey: IRHPJGPQWZEZRX-UHFFFAOYSA-N
Summenformel: C7H3BrF2O2
Durchschnittliche Molmasse: 237 g/mol
Monoisotopische Masse: 235,92844788

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-2,6-difluorobenzoic acid
IUPAC: 4-bromo-2,6-difluorobenzoic acid
Englischer Name: 4-Bromo-2,6-difluorobenzoic acid
Summenformel: C7H3BrF2O2
Molmasse: 237

Namen und Synonyme

4-Bromo-2,6-difluorobenzoic Acid183065-68-1DTXSID80378350RefChem:98039DTXCID30329377457-940-3605-988-24-bromo-2,6-difluoro-benzoic AcidBENZOIC ACID, 4-BROMO-2,6-DIFLUORO-MFCD030940852,6-Difluoro-4-bromobenzoic acidAKOS005063384

Weitere Namen anzeigen

RARECHEM AL BE 1306SALOR-INT L446564-1EA4-Bromo-2,6-difluorobenzoicAcid>BENZOIC ACID, 4-BROMO-2,6-DIFLUORO-4- broMo-2,6- twofluoro benzoic acid4-Bromo-2,6-difluorobenzoic acid, >=98%

CS-W009173AC-16844-Bromo-2,6-difluorobenzoic acid, 97%AS-17828SY0142924-Bromo-2,6-difluoro-benzene carboxylic acidSCHEMBL516974SBB052760

Datenbank-Bezeichner

CAS: 183065-68-1
PubChem CID: 2773298
DTXSID: DTXSID80378350
EC Number: 457-940-3、605-988-2
Nikkaji: J766.769H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 176

Physikochemische Eigenschaften

Schmelzpunkt: 201 · 201-203°C
Siedepunkt: 271.7 · 271.7±40.0 °C(Predicted)
Dichte: 1.872 · 1.872±0.06 g/cm3(Predicted)
Dampfdruck: 0 · 0-1.1Pa at 25-78℃
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 2.11 · 2.11±0.10(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C7H3BrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
InChIKey: IRHPJGPQWZEZRX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C=C(Br)C=C1F
LogP: 2.5 at · 2.5 at 25℃
CAS Datenbank: 183065 · 183065-68-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (81.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Gefahrenhinweise

Regulatory InformationStatus: Cease Manufacture Update: 05-07-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/8742

Hazard Classes and Categories · 2 Einträge

Acute Tox. 4 (81.2%)

Skin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163100
risk_code: 22-36/37/38
hazard_code: Xi,Xn
safety_code: 26-37
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung4-Bromo-2,6-difluorobenzoic acid (4-Br-2,6-DFA) is an organic compound that holds significant prominence in scientific research. It serves as a crucial intermediate in the synthesis of various organic compounds and finds frequent utilization in laboratory experiments.

VerwendenIn the realm of scientific research, 4-Bromo-2,6-difluorobenzoic acid enjoys wide-ranging usage. It serves as a pivotal intermediate in synthesizing an array of organic compounds. Moreover, its application extends to the synthesis of compounds such as insecticides and herbicides. Additionally, 4-Bromo-2,6-difluorobenzoic acid plays a crucial role in studying enzyme kinetics and has been instrumental in synthesizing diverse peptides and proteins. Although the complete mechanism of action of 4-Bromo-2,6-difluorobenzoic acid remains elusive, it is believed to function as a competitive inhibitor of enzymes like cytochrome P450, along with other enzymes involved in the metabolism of organic compounds.