2-(2-Methyl-3-nitrophenyl)acetic acid

HCID 13530897

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Grundinformationen

CAS: 23876-15-5
Standard-SMILES: Cc1c(CC(=O)O)cccc1[N+](=O)[O-]
InChIKey: LWIOFILTAJJDLA-UHFFFAOYSA-N
Summenformel: C9H9NO4
Durchschnittliche Molmasse: 195,17 g/mol
Monoisotopische Masse: 195,05315777

Namen und Bezeichner

Bevorzugter Name: 2-(2-Methyl-3-nitrophenyl)acetic acid
IUPAC: 2-(2-methyl-3-nitrophenyl)acetic acid
Englischer Name: 2-Methyl-3-nitrophenylacetic Acid
Summenformel: C9H9NO4
Molmasse: 195.17

Namen und Synonyme

2-(2-Methyl-3-nitrophenyl)acetic acid2-METHYL-3-NITROBENZENEACETIC ACIDRefChem:454161607-283-523876-15-52-Methyl-3-nitrophenylacetic Acid(2-Methyl-3-nitrophenyl)acetic acid2-methyl-3-nitro-benzeneacetic acidMFCD077821322-Methyl-3-nitrophenylaceticacid2-methyl-3-nitro phenyl acetic acid2-(2-methyl-3-nitro-phenyl)acetic acid

Weitere Namen anzeigen

Ropinirole Intermediate 12-Methyl-3-nitrohenylacetic acid2-Methyl-3-nitro-benzeneaceticaci2-Methy1-3-nitro-benzeneacetic acid2-Methyl-3-nitrophenylaceticAcid>Benzeneacetic acid, 2-Methyl-3-nitro-

Benzeneacetic acid, 2-methyl-3-nitro-(3-Nitro-o-tolyl)acetic AcidRopinirole Impurity 9Ethanone, 2-(4-iodophenyl)-1-phenyl-2-(2-methyl-3-nitro-phenyl)ethanoic acidA816959SCHEMBL1294540SCHEMBL15819861

Datenbank-Bezeichner

CAS: 23876-15-5
PubChem CID: 13530897
DTXSID: DTXSID40543082
EC Number: 607-283-5
Nikkaji: J2.649.803A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 83,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 235

Physikochemische Eigenschaften

Schmelzpunkt: 132 · 132-136 °C
Siedepunkt: 377.6 · 377.6±27.0 °C(Predicted)
Dichte: 1.346 · 1.346±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: Solid
pka: 4.05 · 4.05±0.10(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C9H9NO4/c1-6-7(5-9(11)12)3-2-4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
InChIKey: LWIOFILTAJJDLA-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC([N+]([O-])=O)=C1C
CAS Datenbank: 23876 · 23876-15-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2-Methyl-3-nitrophenylacetic Acid is a pharmaceutical intermediate compound used in the preparation of ropinirole hydrochloride, an oral non-ergot alkaloid dopamine agonist used to treat the symptoms of Parkinson's disease and restless legs syndrome.