3-Fluorbenzaldehyd

3-Fluorobenzaldehyde

HCID 68009CAS 456-48-4

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Grundinformationen

Standard-SMILES: O=Cc1cccc(F)c1
InChIKey: PIKNVEVCWAAOMJ-UHFFFAOYSA-N
Summenformel: C7H5FO
Durchschnittliche Molmasse: 124,11 g/mol
Monoisotopische Masse: 124,032443

Überblick

3-fluorobenzaldehyde is a member of the class of benzaldehydes that is benzaldehyde substituted by a fluoro group at position 3. It is a member of benzaldehydes and a member of monofluorobenzenes.

Namen und Bezeichner

Bevorzugter Name: 3-Fluorobenzaldehyde
IUPAC: 3-fluorobenzaldehyde
Lokaler Name: 3-Fluorbenzaldehyd
Englischer Name: 3-Fluorobenzaldehyde
Summenformel: C7H5FO
Molmasse: 124.11

Namen und Synonyme

3-Fluorobenzaldehyde456-48-4Benzaldehyde, 3-fluoro-meta-Fluorobenzaldehyde3-fluoro-benzaldehyde3-FC6H4CHOEINECS 207-266-9NSC 66830DTXSID9060027CHEBI:156102RefChem:93944DTXCID3040439

Weitere Namen anzeigen

AKOS BBS-000032623-FluorbenzaldehydFluorobenzaldehyde23-fluoro-benzaldehyd3-Fluorobenzakdehyde

207-266-9InChI=1/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5PIKNVEVCWAAOMJ-UHFFFAOYSA-Nm-FluorobenzaldehydeMFCD00003348Benzaldehyde, m-fluoro-NSC-668303'-fluoro-benzaldehyde

Datenbank-Bezeichner

CAS: 456-48-4
PubChem CID: 68009
DTXSID: DTXSID9060027
ChEMBL: CHEMBL3884568
ChEBI: CHEBI:156102
UNII: 3XU6KD28Y5
EC Number: 207-266-9
Nikkaji: J150.774E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 17,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 103

Experimentelle und physikochemische Eigenschaften

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physikochemische Eigenschaften

Schmelzpunkt: 173 C · 173 C
Siedepunkt: 66 · 66-68 °C20 mm Hg(lit.)
Dichte: 1.17 g/mL · 1.17 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.518(lit.)
Flammpunkt: 134 °F · 134 °F
storage temp.: 2 · Inert atmosphere,2-8°C
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Liquid
Wichte: 1.17 · 1.170
Farbe: Clear colorless to yellow
BRN: 970178 · 970178
InChI: 1S/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5H
InChIKey: PIKNVEVCWAAOMJ-UHFFFAOYSA-N
SMILES: Fc1cccc(C=O)c1
CAS Datenbank: 456 · 456-48-4(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-FC6H4CHO(456-48-4)
EPA chemische Informationen: 3 · Benzaldehyde, 3-fluoro- (456-48-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (98%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information3-Fluorobenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (98%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 1989 3/PG 3
hs_code: 29130000
risk_code: 37/38-36/37/38
hazard_code: Xi,F
hazard_note: Flammable
safety_code: 24/25-37/39-26-36/37/39-27
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Flam. Liq. 3Skin Irrit. 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzaldehyde, 3-fluoro-: ACTIVE

Anwendungen

Verwenden3-Fluorobenzaldehyde is a monofluorinated aromatic aldehyde with potential antimicrobial activity. 3-Fluorobenzaldehyde showed inhibitory effects on the activity of mushroom tyrosinase.