Methyl 3-methyl-4-nitrobenzoate

HCID 260927CAS 24078-21-5

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIKey: IEFONJKJLZFGKQ-UHFFFAOYSA-N
Summenformel: C9H9NO4
Durchschnittliche Molmasse: 195,17 g/mol
Monoisotopische Masse: 195,05315777

Namen und Bezeichner

Bevorzugter Name: Methyl 3-methyl-4-nitrobenzoate
IUPAC: methyl 3-methyl-4-nitrobenzoate
Englischer Name: Methyl 3-methyl-4-nitrobenzoate
Summenformel: C9H9NO4
Molmasse: 195.17

Namen und Synonyme

Methyl 3-methyl-4-nitrobenzoateDTXSID60946915RefChem:815572DTXCID301375186607-315-824078-21-53-Methyl-4-nitrobenzoic Acid Methyl Ester24078-71-5Benzoic acid, 3-methyl-4-nitro-, methyl esterMethyl 3-methyl-4-nitrobenzenecarboxylateMFCD00085640m-Toluic acid, 4-nitro-, methyl ester

Weitere Namen anzeigen

-4-nitrobenzoateBUTTPARK 62\04-20Methyl 3-methyl-4-niMethyl 4-Nitro-m-toluate3-methyl-4-nitro benzoateMethyl 3-Methyl-4-nitrobe...Methyl 3-methyl-4-nitrobenzoatMethyl 4--Nitro-3-Methyl benzoateMethyl3-Methyl-4-nitrobenzoate>

PHOSPHONICACID, P-[[(ISOCYANATOSULFONYL)AMINO]CARBONYL]-, DIMETHYL ESTERNSC-927633-methyl4-nitro-benzoic acid methyl ester3-methyl-4-nitro-benzoic acid methyl ester11X-0801METHYL3-METHYL-4-NITROBENZOATEmethyl 3-methyl-4-nitro-benzoateNSC92763

Datenbank-Bezeichner

CAS: 24078-21-5
PubChem CID: 260927
DTXSID: DTXSID60946915
UNII: 3GD5C89C7D
EC Number: 607-315-8
Nikkaji: J526.325E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 72,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 235

Physikochemische Eigenschaften

Schmelzpunkt: 80 °C · 80 °C
Siedepunkt: 318.5 · 318.5±30.0 °C(Predicted)
Dichte: 1 · 1+-.0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
Farbe: White to Yellow
InChIKey: IEFONJKJLZFGKQ-UHFFFAOYSA-N
CAS Datenbank: 24078 · 24078-21-5(CAS DataBase Reference)
NIST chemische Informationen: 4 · M-toluic acid, 4-nitro-, methyl ester(24078-21-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.4%)

Sicherheitsdaten

hs_code: 2916399090
risk_code: 20/21/22
hazard_code: Xi
safety_code: 24/25

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenThe presence of the nitro group contributes to its potential reactivity and polar nature, while the methyl ester group enhances its solubility in organic solvents. Methyl 3-methyl-4-nitrobenzoate is often used in organic synthesis and may serve as an intermediate in the production of various pharmaceuticals and agrochemicals.