3-Hydroxy-4-nitrobenzoesure

3-Hydroxy-4-nitrobenzoic acid

HCID 69265CAS 619-14-7

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Grundinformationen

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

Namen und Bezeichner

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

Namen und Synonyme

3-Hydroxy-4-nitrobenzoic acid619-14-7Benzoic acid, 3-hydroxy-4-nitro-4-Nitro-3-hydroxybenzoic acid3-Carboxy-6-nitrophenolSSB8FKU365EINECS 210-580-9NSC 46823NSC-46823DTXSID20210922RefChem:94171DTXCID50133413

Weitere Namen anzeigen

3H 4N BAC7H5NO5RARECHEM AL BE 0673Tafamidis Impurity 14-nitro-3-oxidobenzoate3-Hydroxy-4-nitrobenzoic3-Hydroxyl-4-nitrobenzoic

210-580-9InChI=1/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11XLDLRRGZWIEEHT-UHFFFAOYSA-N3-Hydroxy-4-nitro-benzoic acidMFCD00007110NSC46823UNII-SSB8FKU3653-hydroxy4nitrobenzoic acid

Datenbank-Bezeichner

CAS: 619-14-7
PubChem CID: 69265
DTXSID: DTXSID20210922
UNII: SSB8FKU365
EC Number: 210-580-9
Nikkaji: J95.686D

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

Experimentelle und physikochemische Eigenschaften

LogP1.98

Physikochemische Eigenschaften

Schmelzpunkt: 229 · 229-231 °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.: Inert atmosphere,Room Temperature
Löslichkeit: 1.08 g/l · 1.08g/l (calculated)
Aggregatzustand: Powder
pka: 3.3 · 3.30±0.10(Predicted)
Farbe: Yellow to brown
Wasserlöslichkeit: insoluble
BRN: 2107564 · 2107564
InChI: InChI=1S/C7H5NO5/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3,9H,(H,10,11)
InChIKey: XLDLRRGZWIEEHT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C([N+]([O-])=O)C(O)=C1
CAS Datenbank: 619 · 619-14-7(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Hydroxy-4-nitrobenzoic acid(619-14-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (15.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 63 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzoic acid, 3-hydroxy-4-nitro-

Status: Active Update: 27-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26644

Hazard Classes and CategoriesAcute Tox. 4 (15.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29182990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden3-Hydroxy-4-nitrobenzoic acid is a compound that is capable of inhibiting chloroplast development in linseed and oat seedlings. 3-Hydroxy-4-nitrobenzoic acid also exhibits inhibitory effects on Ras proteins, making them potentially useful compounds in treating cancer.