2,4-Dimethyl-5-nitrobenzoic acid
Basic information
- CAS
220504-75-6- Standard SMILES
Cc1cc(C)c([N+](=O)[O-])cc1C(=O)O- InChIKey
OVWSQNZKIRGLMK-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Names & identifiers
- Preferred name
- 2,4-Dimethyl-5-nitrobenzoic acid
- IUPAC
- 2,4-dimethyl-5-nitrobenzoic acid
- English name
- Benzoic acid, 2,4-dimethyl-5-nitro- (9CI)
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
2,4-Dimethyl-5-nitrobenzoic acid220504-75-6DTXSID90345013RefChem:246586DTXCID00296087OVWSQNZKIRGLMK-UHFFFAOYSA-NMFCD01463419Benzoic acid, 2,4-dimethyl-5-nitro- (9CI)2,4-dimethyl-5-nitro-benzoic acid5-nitro-2,4-dimethylbenzoic acidOprea1_244078SCHEMBL4180430
Show more names
Benzoic acid, 2,4-dimethyl-5-nitro-
2,4-Dimethyl-5-nitrobenzoicacid2,4-dimethyl-5-nitro benzoicacidAE-562/122222262,4-dimeth24-Dimethyl-5-nitrobenzoic acidVIA50475CL8969SBB091847
Database identifiers
- CAS
220504-75-6- PubChem CID
- 601141
- DTXSID
DTXSID90345013- EC Number
- 880-789-3
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 248
Physicochemical properties
- Boiling point
- 371.4 · 371.4±30.0 °C(Predicted)
- Density
- 1.333 · 1.333±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.34 · 3.34±0.12(Predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
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Related reactions
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Compound notes
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