2-Brom-3-nitrobenzoesure

2-Bromo-3-nitrobenzoic acid

HCID 68452CAS 573-54-6

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Grundinformationen

Standard-SMILES: O=C(O)c1cccc([N+](=O)[O-])c1Br
InChIKey: WTDJEGSXLFHZPY-UHFFFAOYSA-N
Summenformel: C7H4BrNO4
Durchschnittliche Molmasse: 246,01 g/mol
Monoisotopische Masse: 244,93237

Namen und Bezeichner

Bevorzugter Name: 2-Bromo-3-nitrobenzoic acid
IUPAC: 2-bromo-3-nitrobenzoic acid
Lokaler Name: 2-Brom-3-nitrobenzoesure
Englischer Name: 2-Bromo-3-nitrobenzoic acid
Summenformel: C7H4BrNO4
Molmasse: 246.01

Namen und Synonyme

2-Bromo-3-nitrobenzoic acid573-54-6Benzoic acid, 2-bromo-3-nitro-EINECS 209-356-3AI3-03712NSC 9006DTXSID00205917RefChem:85685DTXCID30128408209-356-3WTDJEGSXLFHZPY-UHFFFAOYSA-NMFCD00074899

Weitere Namen anzeigen

TIMTEC-BB SBB0031802-BROMO-3-NITROBENAOIC ACID3-nitro -2-broMo benzoic acid2-Bromo-3-carboxynitrobenzene2-Bromo-3-nitrobenzoic acid,95%2-Bromo-3-nitrobenzoic acid 95%2-Bromo-3-nitrobenzoic Acid >2-Bromo-3-nitrobenzoic acid, 90%

2-bromo-3-nitro-benzoic acidNSC9006NSC-9006BBL000668STK365754CS-W002315HY-W002315AC-3915

Datenbank-Bezeichner

CAS: 573-54-6
PubChem CID: 68452
DTXSID: DTXSID00205917
EC Number: 209-356-3
Nikkaji: J94.982E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
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: 184 · 184-186 °C (lit.)
Siedepunkt: 337.7 · 337.7±32.0 °C(Predicted)
Dichte: 1.892 · 1.892±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Dichloromethane (Very Slightly), DMSO (Slightly)
Aggregatzustand: Solid
pka: 1.85 · 1.85±0.20(Predicted)
Farbe: White
InChI: 1S/C7H4BrNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)
InChIKey: WTDJEGSXLFHZPY-UHFFFAOYSA-N
SMILES: OC(=O)c1cccc(c1Br)[N+]([O-])=O
CAS Datenbank: 573 · 573-54-6(CAS DataBase Reference)

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 (97.7%): 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 43 reports by companies from 6 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.