CAS 124700-41-0 2-Fluoro-5-iodobenzoic acid (HCID 2778925)

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Grundinformationen

CAS: 124700-41-0
Standard-SMILES: O=C(O)c1cc(I)ccc1F
InChIKey: QNNJHBNTHVHALE-UHFFFAOYSA-N
Summenformel: C7H4FIO2
Durchschnittliche Molmasse: 266,01 g/mol
Monoisotopische Masse: 265,92401

Namen und Bezeichner

Bevorzugter Name: 2-Fluoro-5-iodobenzoic acid
IUPAC: 2-fluoro-5-iodobenzoic acid
Englischer Name: 2-Fluoro-5-iodobenzoic acid
Summenformel: C7H4FIO2
Molmasse: 266.01

Namen und Synonyme

2-Fluoro-5-iodobenzoic acid124700-41-0DTXSID10381195RefChem:87099DTXCID30332220603-004-6Benzoic acid, 2-fluoro-5-iodo-MFCD03094517SCHEMBL78403AKOS005145857CS-W007541PS-7326

Weitere Namen anzeigen

BUTTPARK 122\01-06RARECHEM AL BO 14795-Iodo-2-fluorobenzoi2-Fluoro-5-iodobenzoic2-Fluoro-5-iodobenzoicaci2-Fluoro-5-iodobenzoicAcid>Benzoic acid, 2-fluoro-5-iodo-13C]-2-Fluoro-5-iodobenzoic acid

F07862-fluoro-5-iodo-benzoic Acid2-Fluoro-5-iodobenzoicacidBCP140145-IODO-2-FLUOROBENZOIC ACIDAM612992-Fluoro-5-iodobenzFT-0600635

Datenbank-Bezeichner

CAS: 124700-41-0
PubChem CID: 2778925
DTXSID: DTXSID10381195
EC Number: 603-004-6
Nikkaji: J2.392.635K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
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: 164 · 164-168 °C (lit.)
Siedepunkt: 324.7 · 324.7±27.0 °C(Predicted)
Dichte: 2.074 · 2.074±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 2.92 · 2.92±0.10(Predicted)
Farbe: White to Brown
Wasserlöslichkeit: Insoluble in water.
InChI: InChI=1S/C7H4FIO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: QNNJHBNTHVHALE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(I)=CC=C1F
CAS Datenbank: 124700 · 124700-41-0(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 (97.9%): 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 48 reports by companies from 7 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38-37/38-36-15-10
hazard_code: Xi,F
safety_code: 26-36-43-7/8
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Fluoro-5-iodobenzoic acid is one of the precursor molecules were shown to generate ETD reagents via ESI followed by CID. Starting material in the synthesis of 3, 6-disubstituted 2-pyridinecarboxamide(GK activators).