Basic information
- CAS
54591-64-9- Standard SMILES
Cc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]- InChIKey
JOXQJFFUMZMILL-UHFFFAOYSA-N- Molecular formula
- C8H7NO5
- Average molar mass
- 197.14 g/mol
- Monoisotopic mass
- 197.03242232
Names & identifiers
- Preferred name
- 3-Hydroxy-4-methyl-5-nitrobenzoic acid
- IUPAC
- 3-hydroxy-4-methyl-5-nitrobenzoic acid
- English name
- 3-Hydroxy-4-methyl-5-nitrobenzoic acid
- Molecular formula
- C8H7NO5
- Molecular weight
- 197.14
Names & synonyms
3-hydroxy-4-methyl-5-nitrobenzoic acid54591-64-95-Nitro-3,4-cresotic acidSCHEMBL2903129DTXSID50332585JOXQJFFUMZMILL-UHFFFAOYSA-NAKOS0109139483-hydroxy-4-methyl-5-nitro-benzoic acidDB-105584F97005Benzoic acid, 3-hydroxy-4-methyl-5-nitro-
Database identifiers
- CAS
54591-64-9- PubChem CID
- 458967
- DTXSID
DTXSID50332585- Nikkaji
- J291.492A
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 249
Physicochemical properties
- Melting point
- 217 · 217-218 °C(Solv: water (7732-18-5))
- Boiling point
- 417.1 · 417.1±45.0 °C(Predicted)
- Density
- 1.534 · 1.534±0.06 g/cm3(Predicted)
- pka
- 3.54 · 3.54±0.10(Predicted)
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
苏州亚衍医药科技有限公司17715136450 · [email protected]
常州市新纪元医药化工咨询有限公司17317567081 · [email protected]
湖北省善乐兴生物科技有限公司18321145570 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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