4-Hydroxy-3-nitrobenzaldehyd

4-Hydroxy-3-nitrobenzaldehyde

HCID 18169CAS 3011-34-5

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Grundinformationen

Standard-SMILES: O=Cc1ccc(O)c([N+](=O)[O-])c1
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
Summenformel: C7H5NO4
Durchschnittliche Molmasse: 167,12 g/mol
Monoisotopische Masse: 167,02185764

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-3-nitrobenzaldehyde
IUPAC: 4-hydroxy-3-nitrobenzaldehyde
Lokaler Name: 4-Hydroxy-3-nitrobenzaldehyd
Englischer Name: 4-Hydroxy-3-nitrobenzaldehyde
Summenformel: C7H5NO4
Molmasse: 167.12

Namen und Synonyme

4-Hydroxy-3-nitrobenzaldehyde3011-34-5DTXSID80184195RefChem:99201DTXCID90106686221-141-64-FORMYL-2-NITROPHENOLBenzaldehyde, 4-hydroxy-3-nitro-MFCD000071174-hydroxy-3-nitro-benzaldehydeNSC 138267CHEMBL378361

Weitere Namen anzeigen

3-NITRO-4-HYDROXYBENZALDEHYDE4-Formyl-3-nitrophenolAKOS B028742TIMTEC-BB SBB0086314-Hydroxy-3-nitrobenzaL4-formyl-2-nitrophenolate4-HYDROXY-3-NITROBENZALDEHY4-Hydroxy-3-nitrobenzaldeyde

4-Hydroxy-3-nitrobenzaldehyde, 97%BBL023246STK397481AKOS000120628PS-6187PD182199H0924Z57313904

Datenbank-Bezeichner

CAS: 3011-34-5
PubChem CID: 18169
DTXSID: DTXSID80184195
ChEMBL: CHEMBL378361
EC Number: 221-141-6
Nikkaji: J178C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 188

Physikochemische Eigenschaften

Schmelzpunkt: 140 · 140-142 °C (lit.)
Siedepunkt: 295.67 °C · 295.67°C (rough estimate)
Dichte: 1.5216 · 1.5216 (rough estimate)
Brechungsindex: 1.628 · 1.6280 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Powder
pka: 4.99 · 4.99±0.14(Predicted)
Farbe: light yellow
BRN: 2047884 · 2047884
Henry's Law Constant: 9.4 · 9.4×100 mol/(m3Pa) at 25℃, Schwarzenbach et al. (1988)
InChI: InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H
InChIKey: YTHJCZRFJGXPTL-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C([N+]([O-])=O)=C1
CAS Datenbank: 3011 · 3011-34-5(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Hydroxy-3-nitrobenzaldehyde(3011-34-5)

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.9%)

Sicherheitsdaten

F: 10
wgk: 3
hs_code: 29130000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
hazard_class: IRRITANT, AIR SENSITIVE
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden4-Hydroxy-3-nitrobenzaldehyde is an Intermediate used in synthesis of novel amodiaquine analogs as potential antimalarial and antifilarial compounds.