3-Fluor-4-nitrotoluol

Benzene, 2-fluoro-4-methyl-1-nitro-

HCID 67966CAS 446-34-4

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Grundinformationen

Standard-SMILES: Cc1ccc([N+](=O)[O-])c(F)c1
InChIKey: WZMOWQCNPFDWPA-UHFFFAOYSA-N
Summenformel: C7H6FNO2
Durchschnittliche Molmasse: 155,13 g/mol
Monoisotopische Masse: 155,0382566

Namen und Bezeichner

Bevorzugter Name: Benzene, 2-fluoro-4-methyl-1-nitro-
IUPAC: 2-fluoro-4-methyl-1-nitrobenzene
Lokaler Name: 3-Fluor-4-nitrotoluol
Englischer Name: 3-Fluoro-4-nitrotoluene
Summenformel: C7H6FNO2
Molmasse: 155.13

Namen und Synonyme

3-Fluoro-4-nitrotoluene446-34-42-Fluoro-4-methyl-1-nitrobenzeneBenzene, 2-fluoro-4-methyl-1-nitro-gamma-Cyclodextrin, 2-hydroxypropyl ethersEINECS 207-166-5NSC 25756AI3-52229DTXSID6060002RefChem:562575DTXCID4040343207-166-5

Weitere Namen anzeigen

3-fluoro-4-nitrobenzenePIDKD3-Fluor-4-nitrotoluol3-Fluoro-4-nitrotluene3-fluoro-4-Nitrotoluol2-FLUORO-4-METHYL-1-NIT3-Fluoro-4-nitrotoluene>3-Fluoro-4-nitrotoluene 99%

MFCD000070535-Methyl-2-nitrofluorobenzene2-fluoro-4-methyl-1-nitro-benzene2-Fluoro-4-methylnitrobenzeneNSC257563-fluoro4-nitrotoluene4-nitro-3-fluorotoluene3-fluoro-4-nitro toluene

Datenbank-Bezeichner

CAS: 446-34-4
PubChem CID: 67966
DTXSID: DTXSID6060002
EC Number: 207-166-5
Nikkaji: J196.142J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 45,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 157

Physikochemische Eigenschaften

Schmelzpunkt: 52 · 52-55 °C (lit.)
Siedepunkt: 97 · 97-98 °C/3 mmHg (lit.)
Dichte: 1 · 1,438 g/cm3
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Wasserlöslichkeit: Insoluble in water
Aggregatzustand: powder to crystal
Farbe: Light orange to Yellow to Green
BRN: 2502584 · 2502584
InChI: InChI=1S/C7H6FNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
InChIKey: WZMOWQCNPFDWPA-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=CC=C(C)C=C1F
CAS Datenbank: 446 · 446-34-4(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Fluoro-4-nitrotoluene(446-34-4)
EPA chemische Informationen: 3 · 3-Fluoro-4-nitrotoluene (446-34-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (96%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (98%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 9 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 CategoriesAcute Tox. 4 (98%)；Acute Tox. 4 (96%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (98%)；STOT SE 3 (98%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN2811
hs_code: 29049090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36/37-45-37-28A-24/25
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzene, 2-fluoro-4-methyl-1-nitro-: INACTIVE

Anwendungen

Verwenden3-Fluoro-4-nitrotoluene has been used in the preparation of IκB kinase (IKK) inhibitor, BMS [N1-(1,8-dimethylimidazo[1,2-a]quinolin-4-yl)-ethane-1,2-diamine].