4-Nitro-m-toluylsure
3-Methyl-4-nitrobenzoic acid
Daten werden ergänzt – lade die Seite später neu, um den aktuellen Stand zu sehen
Grundinformationen
- CAS
3113-71-1- Standard-SMILES
Cc1cc(C(=O)O)ccc1[N+](=O)[O-]- InChIKey
XDTTUTIFWDAMIX-UHFFFAOYSA-N- Summenformel
- C8H7NO4
- Durchschnittliche Molmasse
- 181,15 g/mol
- Monoisotopische Masse
- 181,0375077
Überblick
3-methyl-4-nitrobenzoic acid appears as needles or off white powder. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 3-Methyl-4-nitrobenzoic acid
- IUPAC
- 3-methyl-4-nitrobenzoic acid
- Lokaler Name
- 4-Nitro-m-toluylsure
- Englischer Name
- 3-Methyl-4-nitrobenzoic acid
- Summenformel
- C8H7NO4
- Molmasse
- 181.15
Namen und Synonyme
3-Methyl-4-nitrobenzoic acid4-Nitro-m-toluic acidBenzoic acid, 3-methyl-4-nitro-m-Toluic acid, 4-nitro-4-nitro-3-methylbenzoic acidNSC 28455DTXSID1025641UNII-ELP258JXH0EINECS 221-479-4ELP258JXH0NSC-28455DTXCID305641
Weitere Namen anzeigen
4-Nitro-m-toluylsureMethyl-4-nitrobenzoicRMA-1094,3-NMBAFluralaner-027RARECHEM AL BO 0346-4-nitrobenzoic AcidFluralaner Impurity 48
M-METHYL-P-NITROBENZOIC ACIDMETHYL-4-NITROBENZOIC ACID, 3-RefChem:947703-methyl-4-nitrobenzoateBENZOIC ACID, 3-METHYL-4-NITROXDTTUTIFWDAMIX-UHFFFAOYSA-N3113-71-1MFCD00007168
Datenbank-Bezeichner
- CAS
3113-71-1- PubChem CID
- 18370
- DTXSID
DTXSID1025641- ChEMBL
CHEMBL1329280
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2,4
- Polarare Oberfläche (TPSA)
- 83,1 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 223
Experimentelle und physikochemische Eigenschaften
LogP2.42
Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point421 to 424 °F (NTP, 1992)
Physical Description3-methyl-4-nitrobenzoic acid appears as needles or off white powder. (NTP, 1992)
Physikochemische Eigenschaften
- Schmelzpunkt
- 216 · 216-218 °C (lit.)
- Siedepunkt
- 314.24 °C · 314.24°C (rough estimate)
- Dichte
- 1.4283 · 1.4283 (rough estimate)
- Brechungsindex
- 1.5468 · 1.5468 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- slightly sol. in Alcohol
- pka
- 3.49 · 3.49±0.10(Predicted)
- Aggregatzustand
- Amorphous Powder
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
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 82 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health HazardsExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Reactive GroupAcids, Carboxylic
Reactivity Profile
3-METHYL-4-NITROBENZOIC ACID is a nitrated carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Many insoluble carboxylic acids react rapidly with aqueous solutions containing a chemical base and dissolve as the neutralization generates a soluble salt. Carboxylic acids in aqueous solution and liquid or molten carboxylic acids can react with active metals to form gaseous hydrogen and a metal salt. Such reactions occur in principle for solid carboxylic acids as well, but are slow if the solid acid remains dry.
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzoic acid, 3-methyl-4-nitro-: ACTIVE
Anwendungen
BeschreibungIn organic synthesis, 3-Methyl-4-nitrobenzoic acid (abbreviated as MNBA) is the fine chemical product that adds value is higher; many critical organic products are obtained for raw material can synthesize further with it, as 4-chloro-quinazoline-6-ethyl formate, 2-n-propyl-4-methyl-6-carboxy benzimidazole, 4-methyl-2-ethyl-1H-benzoglyoxaline-6-methyl-formiate, 3,4-dihydro-4-quinazoline is with-6-formic acid, 4-aminophenyl-1,3-dioctyl phthalate, 4-Amino-3-methylbenzoic acid methyl esters, 4-nitrophenyl-1,3-dioctyl phthalate etc. In medicine, it is an essential intermediate in the synthesis of telmisartan (via esterification, reduction, butyrylation, nitration, reduction and cyclization), which is used to treat essential hypertension. Telmisartan is a drug belonging to the group of antagonists of angiotensin II receptors. The active ingredient telmisartan counteracts the effect of angiotensin II, allowing the arteries to relax, thereby reducing blood pressure. As a precursor, pharmaceutical researchers have also synthesized anti-cancer substances and AIDS drugs with MNBA[1].
Verwenden3-Methyl-4-nitrobenzoic Acid is used as a reagent in the synthesis of influenza neuraminidase inhibitors with pyrrolidinobenzoic acid scaffold containing lipophilic side chains.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
57
Notizen zur Verbindung
Wird geladen…