5-Nitrobenzofuran-2-carboxylic acid

HCID 1477128CAS 10242-12-3

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Grundinformationen

Standard-SMILES: O=C(O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIKey: LZKWLHXJPIKJSJ-UHFFFAOYSA-N
Summenformel: C9H5NO5
Durchschnittliche Molmasse: 207,14 g/mol
Monoisotopische Masse: 207,01677226

Namen und Bezeichner

Bevorzugter Name: 5-Nitrobenzofuran-2-carboxylic acid
IUPAC: 5-nitro-1-benzofuran-2-carboxylic acid
Englischer Name: 5-NITROBENZOFURAN-2-CARBOXYLIC ACID
Summenformel: C9H5NO5
Molmasse: 207.14

Namen und Synonyme

5-Nitrobenzofuran-2-carboxylic acid10242-12-3DTXSID90363111RefChem:304443DTXCID403141585-nitro-1-benzofuran-2-carboxylic acid2-Benzofurancarboxylic acid, 5-nitro-MFCD000605135-Nitro-benzofuran-2-carboxylic acid5-nitrobenzo[b]furan-2-carboxylic acidSCHEMBL654558SCHEMBL14036477

Weitere Namen anzeigen

BUTTPARK 40\07-635-Nitrocoumarilic Acid5-NITRO-1-BENZOFURAN-2-CARBOXYLATE5-Nitrobenzofuran-2-carboxylic acid 97%

5-nitrocoumarone-2-carboxylic acidSTK195946CS-0016880N10354N-0342-carboxy-5-nitrobenzofuran5-nitro-2-benzofurancarboxylic acidorb3181427

Datenbank-Bezeichner

CAS: 10242-12-3
PubChem CID: 1477128
DTXSID: DTXSID90363111
EC Number: 671-527-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 96,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 15
Formalladung: 0
Komplexität: 287

Physikochemische Eigenschaften

Schmelzpunkt: 279 · 279-284 °C
Siedepunkt: 414 · 414.0±25.0 °C(Predicted)
Dichte: 1.584 · 1.584±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 2.77 · 2.77±0.30(Predicted)
Farbe: White to Orange to Green
InChI: 1S/C9H5NO5/c11-9(12)8-4-5-3-6(10(13)14)1-2-7(5)15-8/h1-4H,(H,11,12)
InChIKey: LZKWLHXJPIKJSJ-UHFFFAOYSA-N
SMILES: OC(=O)c1cc2cc(ccc2o1)[N+]([O-])=O
CAS Datenbank: 10242 · 10242-12-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (95.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (95.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29329990
risk_code: 36/37/38-36-22
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant for:• ;Preparation of arylarylamidobenzofurans via Curtius rearrangement followed by bromination and Suzuki reaction1• ;Synthesis and antibacterial evaluation of nitazoxanide-based analogs2• ;Preparation of Melanin-Concentrating Hormone Receptor 1 antagonist3• ;Synthesis of benzoyl and cinnamoyl nitrogen mustard derivatives of benzoheterocyclic analogs of tallimustine as antitumor agents4