5-Methyl-2-nitrobenzoic acid
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Basic information
- CAS
3113-72-2- Standard SMILES
Cc1ccc([N+](=O)[O-])c(C(=O)O)c1- InChIKey
QRRSIFNWHCKMSW-UHFFFAOYSA-N- Molecular formula
- C8H7NO4
- Average molar mass
- 181.15 g/mol
- Monoisotopic mass
- 181.0375077
Overview
Crystals or very light yellow solid. (NTP, 1992)
Names & identifiers
- Preferred name
- 5-Methyl-2-nitrobenzoic acid
- IUPAC
- 5-methyl-2-nitrobenzoic acid
- English name
- 5-Methyl-2-nitrobenzoic acid
- Molecular formula
- C8H7NO4
- Molecular weight
- 181.15
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
3113-72-2- PubChem CID
- 18371
- DTXSID
DTXSID1025643- UNII
- M9473083XH
- EC Number
- 221-481-5
- Nikkaji
- J897D
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 223
Experimental & physicochemical properties
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)
Physicochemical properties
- Melting point
- 134 · 134-136 °C (lit.)
- Boiling point
- 314.24 °C · 314.24°C (rough estimate)
- Density
- 1.4283 · 1.4283 (rough estimate)
- refractive index
- 1.5468 · 1.5468 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Powder or Crystalline Powder
- pka
- 2.21 · 2.21±0.25(Predicted)
- color
- White to yellow
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
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.
Hazard information
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
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.
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 5-methyl-2-nitro-: INACTIVE
Applications
Uses5-Methyl-2-nitrobenzoic acid is used in the preparation of methyl-N-(5-methyl-2-nitrophenyl) carbamate.
General DescriptionCrystals or very light yellow solid.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
56 records
Compound notes
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