4-Nitro-o-toluic acid
Basic information
- CAS
1975-51-5- Standard SMILES
Cc1cc([N+](=O)[O-])ccc1C(=O)O- InChIKey
XXXOBNJIIZQSPT-UHFFFAOYSA-N- Molecular formula
- C8H7NO4
- Average molar mass
- 181.15 g/mol
- Monoisotopic mass
- 181.0375077
Names & identifiers
- Preferred name
- 4-Nitro-o-toluic acid
- IUPAC
- 2-methyl-4-nitrobenzoic acid
- English name
- 2-Methyl-4-nitrobenzoic acid
- Molecular formula
- C8H7NO4
- Molecular weight
- 181.15
Names & synonyms
2-Methyl-4-nitrobenzoic acid1975-51-54-Nitro-o-toluic acidBenzoic acid, 2-methyl-4-nitro-4-Nitro-2-methylbenzoic acidEINECS 217-828-5N5G57JE9C2NSC 227948NSC-227948DTXSID90173434RefChem:100034DTXCID9095925
Show more names
4-Nitro-2-methylbenzoicacid2-Methyl-4-nitrobenzTovaptan impurity 25Tolvaptan Impurity 31Lenalidomide Impurity 41Tolvaptan Intermediate 14-Nito-2-methyl-benzoic-acidE4-Nitro-2-methyl benzoic acid
217-828-52-Methyl-4-nitro-benzoic acid2-Methyl-4-nitrobenzoicacidMFCD00210697UNII-N5G57JE9C2SCHEMBL336642-Methyl-4-nitrobenzic acidPS-5539
Database identifiers
- CAS
1975-51-5- PubChem CID
- 74790
- DTXSID
DTXSID90173434- UNII
- N5G57JE9C2
- EC Number
- 217-828-5
- Nikkaji
- J135.799I
Properties
Computed structural properties
- XLogP
- 1.6
- 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
Physicochemical properties
- Melting point
- 150 · 150-154 °C (lit.)
- Boiling point
- 153 °C · 153 °C
- Density
- 1.392 · 1.392±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 1 · pK1:1.86 (25°C)
- color
- Pale Yellow to Yellow
- InChI
- InChI=1S/C8H7NO4/c1-5-4-6(9(12)13)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
- InChIKey
- XXXOBNJIIZQSPT-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1C
- FDA UNII
- 5 G57JE9C2 · N5G57JE9C2
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H317
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 (86%): Harmful if swallowed [Warning Acute toxicity, oral]
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 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (86%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 29163100
- risk_code
- 22-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H317
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralSkin Sens. 1
- Precautionary statements
- P280-P301+P312+P330-P302+P352
Chemistry & industry
Applications
Uses2-Methyl-4-nitrobenzoic acid is used as a reagent to synthesize amino-1H-pyrazole amide derivatives, compounds that act as Raf kinase inhibitors in melanoma cells. 2-Methyl-4-nitrobenzoic acid is also used as a reagent to synthesize fluorogenic substrates, compounds that can be used for activity imaging within living cells.
Upstream & downstream products
Upstream raw materials
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