2,4-Dimethyl-3-nitrobenzoic acid
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Basic information
- CAS
39053-47-9- Standard SMILES
Cc1ccc(C(=O)O)c(C)c1[N+](=O)[O-]- InChIKey
KBUZCIJRGFXZMN-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Names & identifiers
- Preferred name
- 2,4-Dimethyl-3-nitrobenzoic acid
- IUPAC
- 2,4-dimethyl-3-nitrobenzoic acid
- English name
- 2,4-dimethyl-3-nitrobenzoic acid
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
2,4-dimethyl-3-nitrobenzoic acid39053-47-9MFCD086935032,4-Dimethyl-3-nitro-benzoic acidSCHEMBL23815862,4-dimethyl-3-nitrobenzoicacidDTXSID301302597CL9567AKOS000278161Benzoic acid, 2,4-dimethyl-3-nitro-AS-46405SY244101
Show more names
CS-0102047F500094
Database identifiers
- CAS
39053-47-9- PubChem CID
- 16638233
- DTXSID
DTXSID301302597- EC Number
- 880-020-1
Properties
Computed structural propertiesFilling in
- 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
- Melting point
- 179 °C · 179 °C
- Boiling point
- 349.9 · 349.9±30.0 °C(Predicted)
- Density
- 1.333 · 1.333±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 3.27 · 3.27±0.24(Predicted)
- Appearance
- White to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
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
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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