4-Chlor-2-fluor-5-nitrotoluol

4-Chloro-2-fluoro-5-nitrotoluene

HCID 87593CAS 18349-11-6

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Grundinformationen

Standard-SMILES: Cc1cc([N+](=O)[O-])c(Cl)cc1F
InChIKey: SJDPAVRCQNFVDM-UHFFFAOYSA-N
Summenformel: C7H5ClFNO2
Durchschnittliche Molmasse: 189,57 g/mol
Monoisotopische Masse: 188,9992843

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-2-fluoro-5-nitrotoluene
IUPAC: 1-chloro-5-fluoro-4-methyl-2-nitrobenzene
Lokaler Name: 4-Chlor-2-fluor-5-nitrotoluol
Englischer Name: 4-Chloro-2-fluoro-5-nitrotoluene
Summenformel: C7H5ClFNO2
Molmasse: 189.57

Namen und Synonyme

4-Chloro-2-fluoro-5-nitrotoluene18349-11-61-Chloro-5-fluoro-4-methyl-2-nitrobenzeneEINECS 242-225-9DTXSID00171426RefChem:521059DTXCID1093917242-225-9MFCD001342311-Chloro-5-fluoro-4-methyl-2-nitro-benzeneBenzene, 1-chloro-5-fluoro-4-methyl-2-nitro-4-chloro-2-fluoro-5-nitro-toluene

Weitere Namen anzeigen

BUTTPARK 146\15-312-Fluoro-4-Chloro-5-Nitrotoluene4-Chloro-2-fluoro-5-nitrotoluene98%4-Chloro-2-fluoro-5-nitrotoluene 98%1-Chloro-2-nitro-4-methyl-5-fluorobenzene4-Chloro-2-fluoro-5-nitrotoluene 98% GC/HPLC

AKOS0158502284-Chloro-2-fluoro-5-nitrotoluene, 98%AC-25926SY033432EN300-109505Toluene, 4-chloro-2-fluoro-5-nitro-2-chloro-4-fluoro-5-A19656

Datenbank-Bezeichner

CAS: 18349-11-6
PubChem CID: 87593
DTXSID: DTXSID00171426
EC Number: 242-225-9
Nikkaji: J266.129B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 185

Physikochemische Eigenschaften

Schmelzpunkt: 42 · 42-45 °C (lit.)
Siedepunkt: 264.3 · 264.3±35.0 °C(Predicted)
Dichte: 1.417 · 1.417±0.06 g/cm3(Predicted)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Toluene
Aggregatzustand: Crystalline Mass
Farbe: Yellow to light brown
InChI: 1S/C7H5ClFNO2/c1-4-2-7(10(11)12)5(8)3-6(4)9/h2-3H,1H3
InChIKey: SJDPAVRCQNFVDM-UHFFFAOYSA-N
SMILES: Cc1cc(c(Cl)cc1F)[N+]([O-])=O
CAS Datenbank: 18349 · 18349-11-6(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 43 reports by companies from 6 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: 29049090
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

Anwendungen

Verwenden4-Chloro-2-fluoro-5-nitrotoluene may be used in the synthesis of two new C-11 labeled analogs of N,N-dimethyl-2-(2′-amino-4′-hydroxymethyl-phenylthio)benzylamine, which were further evaluated as serotonin transporter imaging agents.