Basic information
- CAS
14609-74-6- Standard SMILES
O=[N+]([O-])c1ccc([O-])cc1- InChIKey
BTJIUGUIPKRLHP-UHFFFAOYSA-M- Molecular formula
- C6H4NO3-
- Average molar mass
- 138.1 g/mol
- Monoisotopic mass
- 138.01966657
Overview
4-nitrophenolate is a phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a conjugate base of a 4-nitrophenol.
Names & identifiers
- Preferred name
- 4-Nitrophenolate
- IUPAC
- 4-nitrophenolate
- English name
- Phenol, 4-nitro-, ion(1-) (9CI)
- Molecular formula
- C6H4NO3-
- Molecular weight
- 0
Names & synonyms
4-Nitrophenolatep-Nitrophenolate14609-74-64-nitrobenzen-1-olatep-Nitrophenolate anionp-nitrophenolate ion4-nitrophenolate anionp-nitrophenolate(1-)4-nitrophenolate(1-)CHEBI:57917DTXSID70349337RefChem:100078
Show more names
p-Nitrophenoxide anion4-Nitrobenzene-1-olate1-Oxylato-4-nitrobenzene
DTXCID70300408Phenol, 4-nitro-, ion(1-) (9CI)p-Nitrophenoxidep-Nitrophenylate4-Nitrophenoxide4-nitrobenzenolatep-Nitrophenol anion4-Nitrophenol anion
Database identifiers
- CAS
14609-74-6- PubChem CID
- 644235
- DTXSID
DTXSID70349337- ChEBI
CHEBI:57917
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 68.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- -1
- Complexity
- 123
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers2 total
CHEMSTEP[email protected]
SPECS[email protected]
Additional notes
DefinitionChEBI: A phenolate anion that is the conjugate base of 4-nitrophenol; major species at pH 7.3.
Related reactions
10 records
Compound notes
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