1-Bromo-5-fluoro-2-methyl-3-nitrobenzene

HCID 2773385CAS 502496-33-5

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Grundinformationen

Standard-SMILES: Cc1c(Br)cc(F)cc1[N+](=O)[O-]
InChIKey: ZVDFTBJXUXQPAU-UHFFFAOYSA-N
Summenformel: C7H5BrFNO2
Durchschnittliche Molmasse: 234,02 g/mol
Monoisotopische Masse: 232,94877

Namen und Bezeichner

Bevorzugter Name: 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene
IUPAC: 1-bromo-5-fluoro-2-methyl-3-nitrobenzene
Englischer Name: 2-BROMO-4-FLUORO-6-NITROTOLUENE
Summenformel: C7H5BrFNO2
Molmasse: 234.02

Namen und Synonyme

502496-33-51-bromo-5-fluoro-2-methyl-3-nitrobenzeneRefChem:430693691-792-22-Bromo-4-fluoro-6-nitrotoluene1-Bromo-5-fluoro-2-methyl-3-nitro-benzeneMFCD03094189Benzene, 1-bromo-5-fluoro-2-methyl-3-nitro-SCHEMBL993946DTXSID103784243-Bromo-5-fluoro-2-methylnitrobenzeneZVDF

Weitere Namen anzeigen

2-Bromo-4-fluoro-6-nBromo-4-fluoro-6-nitBromo-4-fluoro-6-nitrotoluene1-bromo-5-fluoro-2-methyl-3-nitrobenzene,2-Bromo-4-fluoro-6-nitrotoluene3-Bromo-5-fluoro-2-methylnitrobenzene, 1-Bromo-5-fluoro-2-methyl-3-nitrobenzene

SCHEMBL30155391ZVDFTBJXUXQPAU-UHFFFAOYSA-NSBB098157AKOS005259812CS-W005372AC-28481AS-19108BL007935

Datenbank-Bezeichner

CAS: 502496-33-5
PubChem CID: 2773385
DTXSID: DTXSID10378424
EC Number: 691-792-2

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
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

Siedepunkt: 259.4 · 259.4±35.0 °C(Predicted)
Dichte: 1.696 · 1.696±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: fused chunks crystalline powder
Farbe: Faint lime fused chunks
InChI: InChI=1S/C7H5BrFNO2/c1-4-6(8)2-5(9)3-7(4)10(11)12/h2-3H,1H3
InChIKey: ZVDFTBJXUXQPAU-UHFFFAOYSA-N
SMILES: C1(Br)=CC(F)=CC([N+]([O-])=O)=C1C

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 (100%): 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 2 reports by companies from 2 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. 2A (100%)；STOT SE 3 (100%)

Sicherheitsdaten

hs_code: 2904990090
hazard_code: Xi
hazard_note: Irritant

Chemie und Industrie

Anwendungen

Verwenden2-Bromo-4-fluoro-6-nitrotoluene is a pharmaceutical intermediate for the preparation of Remibrutinib. Remibrutinib is used for the treatment of chronic urticaria or urticaria and is currently in clinical development.