3-Methoxy-5-nitrobenzoic acid

HCID 5300212

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Grundinformationen

CAS: 78238-12-7
Standard-SMILES: COc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIKey: QXIIPLXNJAJOMR-UHFFFAOYSA-N
Summenformel: C8H7NO5
Durchschnittliche Molmasse: 197,14 g/mol
Monoisotopische Masse: 197,03242232

Namen und Bezeichner

Bevorzugter Name: 3-Methoxy-5-nitrobenzoic acid
IUPAC: 3-methoxy-5-nitrobenzoic acid
Englischer Name: 3-METHOXY-5-NITROBENZOIC ACID
Summenformel: C8H7NO5
Molmasse: 197.14

Namen und Synonyme

3-methoxy-5-nitrobenzoic acid78238-12-7DTXSID00415418RefChem:280441DTXCID90366268879-405-7MFCD013180453-methoxy-5-nitro-benzoic acidBenzoic acid, 3-methoxy-5-nitro-3-METHOXY-5-NITROBENZOICACID5-Nitro-m-anisic acid3-Nitro-5-methoxybenzoic acid

Weitere Namen anzeigen

3-Methoxy-5-nitrobenzoicaci3-METHOXY-5-NITROBENZOIC ACID ISO 9001：2015 REACH

SCHEMBL10995483-nitro-5-methoxy benzoic acidDTXSID00415-methoxy-3-nitrobenzoic acidQXIIPLXNJAJOMR-UHFFFAOYSA-NCL8093STK687009AKOS000119312

Datenbank-Bezeichner

CAS: 78238-12-7
PubChem CID: 5300212
DTXSID: DTXSID00415418
EC Number: 879-405-7
Nikkaji: J2.535.106A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 92,4 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 236

Physikochemische Eigenschaften

Schmelzpunkt: 186 · 186-189 °C
Siedepunkt: 389.5 · 389.5±27.0 °C(Predicted)
Dichte: 1.43 · 1.430±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.36 · 3.36±0.10(Predicted)
InChI: InChI=1S/C8H7NO5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKey: QXIIPLXNJAJOMR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC(OC)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 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.