3-Bromo-5-nitrobenzoic acid

HCID 239336CAS 6307-83-1

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1cc(Br)cc([N+](=O)[O-])c1
InChIKey: AXRKIZCFYZBBPX-UHFFFAOYSA-N
Summenformel: C7H4BrNO4
Durchschnittliche Molmasse: 246,01 g/mol
Monoisotopische Masse: 244,93236971

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-5-nitrobenzoic acid
IUPAC: 3-bromo-5-nitrobenzoic acid
Englischer Name: 3-Bromo-5-nitrobenzoic acid
Summenformel: C7H4BrNO4
Molmasse: 246.01

Namen und Synonyme

3-bromo-5-nitrobenzoic acidDTXSID00286226RefChem:498981DTXCID20237376629-990-86307-83-15-bromo-3-nitrobenzoic acidBenzoic acid, 3-bromo-5-nitro-MFCD001000983-Bromo-5-nitrobenzoicacid3-bromo-5-nitro-benzoic acidSCHEMBL91278

Weitere Namen anzeigen

3-BR-5-NO2-BENZOIC ACID3-Bromo-5-carboxynitrobenzene3-Bromo-5-nitrobenzoicAcid>Benzoic acid, 3-bromo-5-nitro-3-Bromo-5-nitrobenzoic acid, 99%,3-Bromo-5-nitrobenzoic acid ISO 9001：2015 REACH

3-bromo-5-nitro benzoic acidNSC-44288AC-3918Z424800604NSC44288A199663-Bromo-5-nitrobenzoic aci3-Brom-5-nitro-benzoic acid

Datenbank-Bezeichner

CAS: 6307-83-1
PubChem CID: 239336
DTXSID: DTXSID00286226
EC Number: 629-990-8
Nikkaji: J2.502.323D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 227

Physikochemische Eigenschaften

Schmelzpunkt: 159 · 159-161°C
Siedepunkt: 376.8 · 376.8±32.0 °C(Predicted)
Dichte: 1.892 · 1.892±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 3.09 · 3.09±0.10(Predicted)
Farbe: White to Light yellow to Light orange
BRN: 2051365 · 2051365
InChIKey: AXRKIZCFYZBBPX-UHFFFAOYSA-N
CAS Datenbank: 6307 · 6307-83-1(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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

hs_code: 29163990
risk_code: 36/37/38-50-22
hazard_code: Xi,N,Xn
safety_code: 26-36/37/39-61-60-36/37-37
hazard_class: IRRITANT

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Bromo-5-nitrobenzoic acid serves as a precursor for synthesizing substituted benzamides via amidation with primary or secondary amines promoted by thionyl chloride under solvent- and catalyst-free conditions, and for producing methyl 3-bromo-5-nitrobenzoate through esterification in acidic methanol[6-7].