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5-Nitro-o-toluylsure

2-Methyl-5-nitrobenzoic acid

HCID 519683
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Grundinformationen

CAS
1975-52-6
Standard-SMILES
Cc1ccc([N+](=O)[O-])cc1C(=O)O
InChIKey
DJRFJAVPROZZFL-UHFFFAOYSA-N
Summenformel
C8H7NO4
Durchschnittliche Molmasse
181,15 g/mol
Monoisotopische Masse
181,0375077

Namen und Bezeichner

Bevorzugter Name
2-Methyl-5-nitrobenzoic acid
IUPAC
2-methyl-5-nitrobenzoic acid
Lokaler Name
5-Nitro-o-toluylsure
Englischer Name
2-Methyl-5-nitrobenzoic acid
Summenformel
C8H7NO4
Molmasse
181.15

Namen und Synonyme

2-METHYL-5-NITROBENZOIC ACID5-Nitro-o-toluic acidEINECS 217-829-03-Nitro-6-methylbenzoic acidDTXSID2025638RefChem:88179DTXCID805638O-TOLUIC ACID, 5-NITRO-217-829-0DJRFJAVPROZZFL-UHFFFAOYSA-N1975-52-6Benzoic acid, 2-methyl-5-nitro-
Weitere Namen anzeigen
RARECHEM AL BO 02852-Methyl-5-nitrobenz-5-nitrobenzoic acid2-Methyl-5-nitrobenzoic2-Methyl-3-nitrobenzoic
5-nitro-2-methylbenzoic acid2-Methyl-5-nitro-benzoic acidMFCD00007371Diethyl-d10 CarbonateDinitolmide Impurity A2-Methyl-5-nitrobenzoicacid2-Methyl-5-nitro benzoic acidDinitolmide Impurity 3

Datenbank-Bezeichner

CAS
1975-52-6
PubChem CID
519683
DTXSID
DTXSID2025638
ChEMBL
CHEMBL2179896
UNII
V32SF9XBE2
EC Number
217-829-0
Nikkaji
J26.933F

Eigenschaften

Berechnete StruktureigenschaftenWird ergänzt

XLogP
2,1
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

Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point347 to 352 °F (NTP, 1992)
Physical Description2-methyl-5-nitrobenzoic acid appears as needles or beige solid. (NTP, 1992)

Physikochemische Eigenschaften

Schmelzpunkt
177 · 177-180 °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
Chloroform
pka
3.12 · 3.12±0.10(Predicted)
Aggregatzustand
Crystalline Powder
Farbe
Yellow to beige
Wasserlöslichkeit
0.1 g/100 · <0.1 g/100 mL at 22 ºC
BRN
2451300 · 2451300
InChI
InChI=1S/C8H7NO4/c1-5-2-3-6(9(12)13)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
DJRFJAVPROZZFL-UHFFFAOYSA-N
SMILES
C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1C
CAS Datenbank
1975 · 1975-52-6(CAS DataBase Reference)
NIST chemische Informationen
2 · 2-Methyl-5-nitrobenzoic acid(1975-52-6)
EPA chemische Informationen
2 · 2-Methyl-5-nitrobenzoic acid (1975-52-6)

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 · 5 Einträge

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (15.2%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (87%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (13%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

DOT LabelPoison
Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Health Hazards · 1 Eintrag

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;TOXIC and/or CORROSIVE; inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause environmental contamination. (ERG, 2024)

Reactive GroupAcids, Carboxylic;Nitro, Nitroso, Nitrate, and Nitrite Compounds, Organic
Reactivity Profile · 1 Eintrag

2-METHYL-5-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.

Air and Water ReactionsInsoluble in water.
Hazard Classes and CategoriesAcute Tox. 4 (87%);Skin Irrit. 2 (15.2%);Skin Sens. 1 (87%);Eye Irrit. 2A (15.2%);STOT SE 3 (13%)

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.;SKIN: IMMEDIATELY flood affected skin with water while removing and isolating all contaminated clothing. Gently wash all affected skin areas thoroughly with soap and water. If symptoms such as redness or irritation develop, IMMEDIATELY call a physician and be prepared to transport the victim to a hospital for treatment.;INHALATION: IMMEDIATELY leave the contaminated area; take deep breaths of fresh air. If symptoms (such as wheezing, coughing, shortness of breath, or burning in the mouth, throat, or chest) develop, call a physician and be prepared to transport the victim to a hospital. Provide proper respiratory protection to rescuers entering an unknown atmosphere. Whenever possible, Self-Contained Breathing Apparatus (SCBA) should be used; if not available, use a level of protection greater than or equal to that advised under Protective Clothing.;INGESTION: DO NOT INDUCE VOMITING. If the victim is conscious and not convulsing, give 1 or 2 glasses of water to dilute the chemical and IMMEDIATELY call a hospital or poison control center. Be prepared to transport the victim to a hospital if advised by a physician. If the victim is convulsing or unconscious, do not give anything by mouth, ensure that the victim's airway is open and lay the victim on his/her side with the head lower than the body. DO NOT INDUCE VOMITING. IMMEDIATELY transport the victim to a hospital. (NTP, 1992)

Nonfire Spill Response · 1 Eintrag

SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, you should dampen the solid spill material with acetone, then transfer the dampened material to a suitable container. Use absorbent paper dampened with acetone 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 acetone followed by washing with a strong soap and water solution. Do not reenter the contaminate area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.;STORAGE PRECAUTIONS: You should store this material in a refrigerator. (NTP, 1992)

Isolation and Evacuation · 1 Eintrag

Excerpt from ERG Guide 154 [Substances - Toxic and/or Corrosive (Non-Combustible)]:;IMMEDIATE PRECAUTIONARY MEASURE: Isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids.;SPILL: Increase the immediate precautionary measure distance, in the downwind direction, as necessary.;FIRE: If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions. (ERG, 2024)

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
ridadr
2811
hs_code
29163900
risk_code
22-43-36/37/38-20/21/22
hazard_code
Xn,Xi
safety_code
37/39-36/37/39-26-22
hazard_class
IRRITANT
Speicherklasse
11 - Combustible Solids
Hazard Classifications
Acute Tox. 4 OralSkin Sens. 1

Chemie und Industrie

Anwendungen

Verwenden2-Methyl-5-nitrobenzoic Acid (cas# 1975-52-6) is a compound useful in organic synthesis.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Methyl 5-nitro-2-methylbenzoateTetrahydrofuranLithiumhydroxidWasser

Nachgelagerte Produkte

5-Iodo-2-methylbenzoic acid6-Nitrophthalide3,5-Dinitro-o-toluylsureMethyl 5-nitro-2-methylbenzoate5-[[[(1,1-dimethylethoxy)carbonyl]amino]methyl]-2-methyl-Benzoic acid methyl ester3-iodo-2-methyl-5-nitrobenzoic acid1(2H)-Isoquinolinone, 7-amino-4-bromo-4-Bromo-7-nitroisoquinolin-1(2H)-one

Zugehörige Reaktionen

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Reaktionsaufzeichnung erstellen
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HRID 8913als Eduktuspto-grants-2006_08
Reaktionsgleichung von HRID 8954
HRID 8954als Eduktuspto-grants-2006_08
Reaktionsgleichung von HRID 146293
HRID 146293als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 146324
HRID 146324als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 155174
HRID 155174als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 160331
HRID 160331als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 172338
HRID 172338als EduktTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
Reaktionsgleichung von HRID 194815
HRID 194815als EduktTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
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