2-Bromo-4-fluorobenzoic acid

HCID 1268169

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Grundinformationen

CAS: 1006-41-3
Standard-SMILES: O=C(O)c1ccc(F)cc1Br
InChIKey: RRKPMLZRLKTDQV-UHFFFAOYSA-N
Summenformel: C7H4BrFO2
Durchschnittliche Molmasse: 219,01 g/mol
Monoisotopische Masse: 217,93786969

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-4-fluorobenzoic acid
IUPAC: 2-bromo-4-fluorobenzoic acid
Englischer Name: 2-Bromo-4-fluorobenzoic acid
Summenformel: C7H4BrFO2
Molmasse: 219.01

Namen und Synonyme

2-Bromo-4-fluorobenzoic acid1006-41-3RRKPMLZRLKTDQV-UHFFFAOYSA-RefChem:85726600-118-8InChI=1/C7H4BrFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)BENZOIC ACID, 2-BROMO-4-FLUORO-MFCD000553702-Bromo-4-fluorobenzoicacid14632-85-02-bromo-4-fluoro-benzoic Acid4-FLUORO-2-BROMOBENZOIC ACID

Weitere Namen anzeigen

BUTTPARK 18\02-85RARECHEM AL BO 19962-Bromo-4-Fluorobenzoic2-bromo-4-fluorobenzioc acid2-Bromo-4-fluorobenzoicAcid>2-Bromo-4-fluorobenzoicacid98%Benzoicacid, 2-bromo-4-fluoro-2-BroMo-4-fluorobenzoic Acid, 97+%

SCHEMBL1116374-fluoro-2-bromo benzoic acid4-fluoro-2-bromo-benzoic acidDTXSID009056222-Bromo-4-fluorobenzoic acid, 97%TD10322-bromofluorobenzoic acid2-bromo-4-fluorobenzoate

Datenbank-Bezeichner

CAS: 1006-41-3
PubChem CID: 1268169
DTXSID: DTXSID00905622
EC Number: 600-118-8
Nikkaji: J2.458.536K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 172 · 172-176 °C (lit.)
Siedepunkt: 294.3 · 294.3±25.0 °C(Predicted)
Dichte: 1.7218 · 1.7218 (rough estimate)
Brechungsindex: 1.424 · 1.4240 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 2.79 · 2.79±0.10(Predicted)
Farbe: White to Almost white
Wasserlöslichkeit: Soluble in water and methanol.
BRN: 2614292 · 2614292
InChI: InChI=1S/C7H4BrFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: RRKPMLZRLKTDQV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(F)C=C1Br
CAS Datenbank: 1006 · 1006-41-3(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 47 reports by companies from 7 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: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Bromo-4-fluorobenzoic acid is used in the synthesis of 3-fluoro-8-(methylthio)dibenzo[b,f]thiepin-10(11H)-one, 2-fluoro-8-(methylthio)dibenzo[b,f]thiepin-10(11H)-one, 2-((2-carboxy-5-fluorophenyl)amino)-3-methoxybenzoic acid and 2-bromo-4-fluorobenzamide. It is also used in the preparation of boron-containing anti-fungal agents, in the treatment of onychomycosis.