2,6-Difluoro-3-nitrobenzoic acid

HCID 302629CAS 83141-10-0

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Grundinformationen

Standard-SMILES: O=C(O)c1c(F)ccc([N+](=O)[O-])c1F
InChIKey: PDDHSNODMFIIRV-UHFFFAOYSA-N
Summenformel: C7H3F2NO4
Durchschnittliche Molmasse: 203,1 g/mol
Monoisotopische Masse: 203,00301402

Namen und Bezeichner

Bevorzugter Name: 2,6-Difluoro-3-nitrobenzoic acid
IUPAC: 2,6-difluoro-3-nitrobenzoic acid
Englischer Name: 2,6-DIFLUORO-3-NITROBENZOIC ACID
Summenformel: C7H3F2NO4
Molmasse: 203.1

Namen und Synonyme

2,6-difluoro-3-nitrobenzoic acidDTXSID80307160RefChem:445519DTXCID60258287630-114-183141-10-02,6-difluoro-3-nitro-benzoic acidMFCD00119291Benzoic acid, 2,6-difluoro-3-nitro-NSC190311SCHEMBL6336293-Nitro-2,6-difluorobenzoic acid

Weitere Namen anzeigen

RARECHEM AL BO 04412,6-Difluoro-3-nitrobenzoicacid98%3-Carboxy-2,4-difluoronitrobenzene2,6-Difluoro-3-nitrobenzoic acid 98%2,6-DIFLUORO-3-NITROBENZOIC ACID ISO 9001：2015 REACHBenzoic acid,2,6-difluoro-3-nitro- (Related Reference)

AKOS000266265NSC-190311AC-26041SY018898EN300-1012392,6-DIFLUORO-3-NITROBENZOICACID2,6-difluro-3-nitrobenzoic acid2,6-difluoro

Datenbank-Bezeichner

CAS: 83141-10-0
PubChem CID: 302629
DTXSID: DTXSID80307160
EC Number: 630-114-1
Nikkaji: J1.823.019D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 1
Schwere Atome: 14
Formalladung: 0
Komplexität: 255

Physikochemische Eigenschaften

Schmelzpunkt: 92 · 92-96°C
Siedepunkt: 335.5 · 335.5±42.0 °C(Predicted)
Dichte: 1.661 · 1.661
storage temp.: Sealed in dry,Room Temperature
pka: 1.48 · 1.48±0.29(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
InChI: InChI=1S/C7H3F2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey: PDDHSNODMFIIRV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C=CC([N+]([O-])=O)=C1F
CAS Datenbank: 83141 · 83141-10-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (80%): 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (80%)

Sicherheitsdaten

hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant/Keep Cold
safety_code: 26-36/37/39-24/25
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,6-Difluoro-3-nitrobenzoic acid is a benzoic acid derivative that contains reactive substituent fluorine atoms and nitro groups in its molecular structure. The substance is mainly used as a reagent for organic synthesis or as a component of pharmaceutical intermediates. It is used in the synthesis of B-Raf kinase inhibitors, such as vemurafenib, which causes programmed cell death (apoptosis) in melanoma cell lines. In addition, it is used in the synthesis of fluoroquinolone antibacterial agents.