Grundinformationen
- Standard-SMILES
Cc1ccc([N+](=O)[O-])c(C(=O)O)c1- InChIKey
QRRSIFNWHCKMSW-UHFFFAOYSA-N- Summenformel
- C8H7NO4
- Durchschnittliche Molmasse
- 181,15 g/mol
- Monoisotopische Masse
- 181,0375077
Überblick
Crystals or very light yellow solid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- 5-Methyl-2-nitrobenzoic acid
- IUPAC
- 5-methyl-2-nitrobenzoic acid
- Lokaler Name
- 6-Nitro-p-toluylsure
- Englischer Name
- 5-Methyl-2-nitrobenzoic acid
- Summenformel
- C8H7NO4
- Molmasse
- 181.15
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
3113-72-2- PubChem CID
- 18371
- DTXSID
DTXSID1025643- UNII
- M9473083XH
- EC Number
- 221-481-5
- Nikkaji
- J897D
Eigenschaften
Berechnete Struktureigenschaften
- 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
Physikochemische Eigenschaften
- Schmelzpunkt
- 134 · 134-136 °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
- Aggregatzustand
- Powder or Crystalline Powder
- pka
- 2.21 · 2.21±0.25(Predicted)
- Farbe
- White to yellow
- Wasserlöslichkeit
- 4.7 g/L · 4.7g/L(20 ºC)
- BRN
- 1959031 · 1959031
- Stabilität
- Stable. Incompatible with strong oxidizing agents.
- InChI
- InChI=1S/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
- InChIKey
- QRRSIFNWHCKMSW-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(C)=CC=C1[N+]([O-])=O
- CAS Datenbank
- 3113 · 3113-72-2(CAS DataBase Reference)
- EPA chemische Informationen
- 5 · 5-Methyl-2-nitrobenzoic acid (3113-72-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]
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 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Reactivity Profile
5-METHYL-2-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.
Sicherheit und Schutzausrüstung
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39-37
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
Anwendungen
Verwenden5-Methyl-2-nitrobenzoic acid is used in the preparation of methyl-N-(5-methyl-2-nitrophenyl) carbamate.
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