4-Hydroxy-3-nitrobenzoesure

4-Hydroxy-3-nitrobenzoic acid

HCID 12033CAS 616-82-0

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(O)c([N+](=O)[O-])c1
InChIKey: QRYSWXFQLFLJTC-UHFFFAOYSA-N
Summenformel: C7H5NO5
Durchschnittliche Molmasse: 183,12 g/mol
Monoisotopische Masse: 183,01677226

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-3-nitrobenzoic acid
IUPAC: 4-hydroxy-3-nitrobenzoic acid
Lokaler Name: 4-Hydroxy-3-nitrobenzoesure
Englischer Name: 4-Hydroxy-3-nitrobenzoic acid
Summenformel: C7H5NO5
Molmasse: 183.12

Namen und Synonyme

4-HYDROXY-3-NITROBENZOIC ACID616-82-0Benzoic acid, 4-hydroxy-3-nitro-3-Nitro-4-hydroxybenzoic acid3-Nitro-4-hydrobenzoic acid3,4-Nitrohydroxybenzoic acid8SL84Q8B6CQRYSWXFQLFLJTC-UHFFFAOYSA-DTXSID20210609EINECS 210-494-1NSC 78436NSC-78436

Weitere Namen anzeigen

NHBRARECHEM AL BO 11642-NITRO-4-CYANOPHENOLLABOTEST-BB LT00452849Hydroxy-3-nitrobenzoic3-nitro-4-oxidobenzoate4-Hydroxy-3-nitrobenzoicaci

RefChem:992034-hydroxy-3-nitrobenzoateDTXCID00133100Benzoic acid, 4-hydroxy-3-nitro-(8CI)Benzoic acid, 4-hydroxy-3-nitro-(8CI)(9CI)210-494-1InChI=1/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)QRYSWXFQLFLJTC-UHFFFAOYSA-N

Datenbank-Bezeichner

CAS: 616-82-0
PubChem CID: 12033
DTXSID: DTXSID20210609
ChEBI: CHEBI:203320
UNII: 8SL84Q8B6C
EC Number: 210-494-1
Nikkaji: J95.687B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 103 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 223

Physikochemische Eigenschaften

Schmelzpunkt: 183 · 183-186 °C (lit.)
Siedepunkt: 316.77 °C · 316.77°C (rough estimate)
Dichte: 1.6074 · 1.6074 (rough estimate)
Brechungsindex: 1.628 · 1.6280 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 3.94 · 3.94±0.10(Predicted)
Farbe: Off-White
BRN: 2213134 · 2213134
InChI: InChI=1S/C7H5NO5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey: QRYSWXFQLFLJTC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(O)C([N+]([O-])=O)=C1
CAS Datenbank: 616 · 616-82-0(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Hydroxy-3-nitrobenzoic acid(616-82-0)

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 (97.9%): 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 47 reports by companies from 7 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.