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6-Nitro-p-toluylsure

5-Methyl-2-nitrobenzoic acid

HCID 18371
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Grundinformationen

CAS
3113-72-2
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

5-Methyl-2-nitrobenzoic acid3113-72-22-Nitro-5-methylbenzoic acidBenzoic acid, 5-methyl-2-nitro-3-Methyl-6-nitrobenzoic acid6-Nitro-m-toluic acidm-Toluic acid, 6-nitro-EINECS 221-481-5NSC 38067UNII-M9473083XHNSC-38067M9473083XH
Weitere Namen anzeigen
RMA-76Fluralaner-0295-Methyl-2-nitrobenz6-nitro-p-toluic acidFluralaner Impurity 505-Methyl-2-nitrobenzoic6-NITRO-M-TOLUYLIC ACID5-methyl-2-nitro-benzoicaci
DTXSID1025643METHYL-2-NITROBENZOIC ACID, 5-RefChem:103124DTXCID105643221-481-5InChI=1/C8H7NO4/c1-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11QRRSIFNWHCKMSW-UHFFFAOYSA-NMFCD00007368

Datenbank-Bezeichner

CAS
3113-72-2
PubChem CID
18371
DTXSID

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

LogP1.63
Solubilityless than 1 mg/mL at 70 °F (NTP, 1992)
Melting Point273 to 277 °F (NTP, 1992)
Physical DescriptionCrystals or very light yellow solid. (NTP, 1992)

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

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 · 4 Einträge

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

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 · 1 Eintrag

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.

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 5-methyl-2-nitro-: INACTIVE

Anwendungen

Verwenden5-Methyl-2-nitrobenzoic acid is used in the preparation of methyl-N-(5-methyl-2-nitrophenyl) carbamate.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Benzoic acid, 3-methyl-2,6-dinitro-2-Nitro-m-toluylsure4-Nitro-m-toluylsurem-Toluylsure

Nachgelagerte Produkte

2-Iodo-5-methylbenzoic acid2-Amino-5-methylbenzamide2-Amino-5-Methyl-Benzonitrile1-(5-Bromomethyl-2-nitro-phenyl)-ethanone5-Methyl-2-nitrobenzylalkohol(2-Bromomethyl)-4-methyl-1-nitrobenzene

Zugehörige Reaktionen

56
Reaktionsaufzeichnung erstellen
Reaktionsgleichung von HRID 12126
HRID 12126als Eduktuspto-grants-2010_06
Reaktionsgleichung von HRID 12153
HRID 12153als Eduktuspto-grants-2010_06
Reaktionsgleichung von HRID 44235
HRID 44235als Eduktuspto-grants-2013_09
Reaktionsgleichung von HRID 156061
HRID 156061als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 221314
HRID 221314als Eduktuspto-grants-2012_06
Reaktionsgleichung von HRID 274590
HRID 274590als Eduktuspto-grants-1995_02
Reaktionsgleichung von HRID 346582
HRID 346582als Eduktuspto-grants-2007_02
Reaktionsgleichung von HRID 383402
HRID 383402als Eduktuspto-grants-2013_02
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DTXSID1025643
UNII
M9473083XH
EC Number
221-481-5
Nikkaji
J897D
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)
Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (22.2%)

Sicherheit und Schutzausrüstung

Fire FightingFires involving this compound can be controlled with a dry chemical, carbon dioxide, or Halon extinguisher. (NTP, 1992)
First Aid · 1 Eintrag

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 · 1 Eintrag

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.

Isolation and EvacuationExcerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:
Personal Protective Equipment (PPE) · 1 Eintrag

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