3,5-Difluorobenzoic acid

HCID 101265CAS 455-40-3

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Grundinformationen

Standard-SMILES: O=C(O)c1cc(F)cc(F)c1
InChIKey: GONAVIHGXFBTOZ-UHFFFAOYSA-N
Summenformel: C7H4F2O2
Durchschnittliche Molmasse: 158,1 g/mol
Monoisotopische Masse: 158,01793581

Namen und Bezeichner

Bevorzugter Name: 3,5-Difluorobenzoic acid
IUPAC: 3,5-difluorobenzoic acid
Englischer Name: 3,5-Difluorobenzoic acid
Summenformel: C7H4F2O2
Molmasse: 158.1

Namen und Synonyme

3,5-Difluorobenzoic acid455-40-3Benzoic acid, 3,5-difluoro-DTXSID80196536NSC 403726RefChem:91513DTXCID20119027610-261-8GONAVIHGXFBTOZ-UHFFFAOYSA-NInChI=1/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11MFCD000103233,5 difluorobenzoic acid

Weitere Namen anzeigen

3,5-DifluorobenzoicRARECHEM AL BO 0255TIMTEC-BB SBB0066633,5-DifluorobenzoicAcid>3,5-Difluorobenzoicacid98%3,5-Difluorobenzoicacid,97%3,5-Difluorobenzoic acid 98%3, 5 - two fluorine benzoic acid

3,5 difluoro benzoic acidSCHEMBL1577143,5-Difluorobenzoic acid, 97%AB01033PS-8818D2596NSC 403726; 3,?5-?Difluoro-benzoic AcidNSC403726

Datenbank-Bezeichner

CAS: 455-40-3
PubChem CID: 101265
DTXSID: DTXSID80196536
EC Number: 610-261-8
Nikkaji: J921.390B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 121 · 121-123 °C (lit.)
Siedepunkt: 243.2 · 243.2±20.0 °C(Predicted)
Dichte: 1.3486 · 1.3486 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Soluble), Methanol (Slightly)
pka: 3.52 · 3.52±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to Pale Yellow
BRN: 1940680 · 1940680
InChI: InChI=1S/C7H4F2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey: GONAVIHGXFBTOZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=CC(F)=C1
CAS Datenbank: 455 · 455-40-3(CAS DataBase Reference)
EPA chemische Informationen: 3 · Benzoic acid, 3,5-difluoro- (455-40-3)

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

Gefahrenhinweise

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 3,5-difluoro-: ACTIVE

Anwendungen

Verwenden3,5-Difluorobenzoic Acid can be used as reactant/reagent in Rh(III)-catalyzed regioselective heterocyclization of benzoic acids with acrylates to give phthalides with water as the solvent