3-Nitro-o-toluylsure

2-Methyl-3-nitrobenzoic acid

HCID 16096CAS 1975-50-4

Grundinformationen

Standard-SMILES
Cc1c(C(=O)O)cccc1[N+](=O)[O-]
InChIKey
YPQAFWHSMWWPLX-UHFFFAOYSA-N
Summenformel
C8H7NO4
Durchschnittliche Molmasse
181,15 g/mol
Monoisotopische Masse
181,0375077

Überblick

2-methyl-3-nitrobenzoic acid appears as fine needles or light beige powder. (NTP, 1992)

Namen und Bezeichner

Bevorzugter Name
2-Methyl-3-nitrobenzoic acid
IUPAC
2-methyl-3-nitrobenzoic acid
Lokaler Name
3-Nitro-o-toluylsure
Englischer Name
2-Methyl-3-nitrobenzoic acid
Summenformel
C8H7NO4
Molmasse
181.15

Namen und Synonyme

2-METHYL-3-NITROBENZOIC ACID1975-50-43-Nitro-o-toluic acidBenzoic acid, 2-methyl-3-nitro-3-nitro-2-methylbenzoic acidDTXSID7025637EINECS 217-826-40SI17D349BDTXCID405637METHYL-3-NITROBENZOIC ACID, 2-RefChem:475383o-Toluic acid, 3-nitro-
Weitere Namen anzeigen
AKOS BB-95423-Nitro-2-Toluic AcidLenalidomide Impurity 263-nitro-2-Methyl benzoate2-methyl-3-nitro-benzoicaci2-methyl-3-nitrobenzic acid
BENZOIC ACID, 2-METHYL-3-NITRO217-826-4MFCD000071602-methyl-3-nitro-benzoic acid3-Nitro-2-methyl benzoic acidLenalidomide Impurity 422-Methyl-3-nitrobenzoicacidUNII-0SI17D349B

Datenbank-Bezeichner

CAS
1975-50-4
PubChem CID
16096
DTXSID
DTXSID7025637
ChEMBL
CHEMBL1487536
UNII
0SI17D349B
EC Number
217-826-4
Nikkaji
J199.793I

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,6
Polarare Oberfläche (TPSA)
83,1 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
4
Frei drehbare Bindungen
1
Schwere Atome
13

Experimentelle und physikochemische Eigenschaften

LogP2.16
Solubilityless than 1 mg/mL at 72 °F (NTP, 1992)
Melting Point360 to 363 °F (NTP, 1992)
Physical Description2-methyl-3-nitrobenzoic acid appears as fine needles or light beige powder. (NTP, 1992)

Physikochemische Eigenschaften

Schmelzpunkt
182 · 182-184 °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 to crystal

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationBenzoic acid, 2-methyl-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelPoison
Fire HazardsFlash point data for this chemical is not available. 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

2-METHYL-3-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

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, you should dampen the solid spill material with alcohol, then transfer the dampened material to a suitable container. Use absorbent paper dampened with alcohol 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 alcohol 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.

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
29163900
risk_code
36/37/38-20/21/22
hazard_code
Xi,Xn
hazard_note
Irritant

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzoic acid, 2-methyl-3-nitro-: INACTIVE

Anwendungen

Verwenden2-Methyl-3-nitrobenzoic acid was used as starting reagent in the synthesis of methyl 2-methyl-3-nitrobenzoate and 2,3-unsubstituted indoles.

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