6-Methyl-2-nitrobenzoic acid
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Basic information
- CAS
13506-76-8- Standard SMILES
Cc1cccc([N+](=O)[O-])c1C(=O)O- InChIKey
CCXSGQZMYLXTOI-UHFFFAOYSA-N- Molecular formula
- C8H7NO4
- Average molar mass
- 181.15 g/mol
- Monoisotopic mass
- 181.0375077
Overview
2-methyl-6-nitrobenzoic acid appears as pale yellow needles or tan powder. (NTP, 1992)
Names & identifiers
- Preferred name
- 6-Methyl-2-nitrobenzoic acid
- IUPAC
- 2-methyl-6-nitrobenzoic acid
- English name
- 2-Methyl-6-nitrobenzoic acid
- Molecular formula
- C8H7NO4
- Molecular weight
- 181.15
Names & synonyms
2-METHYL-6-NITROBENZOIC ACID13506-76-86-Nitro-o-toluic acid6-Methyl-2-nitrobenzoic acidBenzoic acid, 2-methyl-6-nitro-o-Toluic acid, 6-nitro-DTXSID7025639EINECS 236-833-3JM85Y56DX1DTXCID205639METHYL-6-NITROBENZOIC ACID, 2-RefChem:543836
Show more names
RARECHEM AL BO 0232Methyl-6-nitrobenzoic2-Carboxy-3-nitrotoluene2-Methyl-6-nitrobenzoicAci6-Nitro-2-methylbenzoic acid2-Methyl-6-nitrobenzonic acid
236-833-32-methyl-6-nitro-benzoic acidMFCD000072672-Nitro-6-methylbenzoic acid2-methyl-nitrobenzoic acidMLS002152875SMR0012244902-methyl-6-nitrobenzoicacid
Database identifiers
- CAS
13506-76-8- PubChem CID
- 16097
- DTXSID
DTXSID7025639- ChEMBL
CHEMBL1300395- UNII
- JM85Y56DX1
- EC Number
- 236-833-3
- Nikkaji
- J135.795F
Properties
Computed structural propertiesFilling in
- XLogP
- 0.8
- 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
Solubilityless than 1 mg/mL at 68 °F (NTP, 1992)
Melting Point309 to 313 °F (NTP, 1992)
Physical Description2-methyl-6-nitrobenzoic acid appears as pale yellow needles or tan powder. (NTP, 1992)
Physicochemical properties
- Melting point
- 153 · 153-157 °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
- solubility
- DMSO, Methanol
- form
- Solid
- pka
- 1 · pK1:1.87 (25°C)
- color
- Pale Yellow
- BRN
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
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 8 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
2-METHYL-6-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
Applications
Uses2-Methyl-nitrobenzoic acid acts as herbicide due to the anthranilic acid moiety within the substructure.
General DescriptionPale yellow needles or tan powder.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
34 records
Compound notes
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