3-Nitro-2-propan-2-yloxybenzoic acid
Basic information
- CAS
81957-22-4- Standard SMILES
CC(C)Oc1c(C(=O)O)cccc1[N+](=O)[O-]- InChIKey
IVVRRWKNAJCNEZ-UHFFFAOYSA-N- Molecular formula
- C10H11NO5
- Average molar mass
- 225.2 g/mol
- Monoisotopic mass
- 225.06372245
Names & identifiers
- Preferred name
- 3-Nitro-2-propan-2-yloxybenzoic acid
- IUPAC
- 3-nitro-2-propan-2-yloxybenzoic acid
- English name
- Benzoic acid,2-(1-methylethoxy)-3-nitro-
- Molecular formula
- C10H11NO5
- Molecular weight
- 225.2
Names & synonyms
81957-22-43-nitro-2-propan-2-yloxybenzoic acidDTXSID30284457RefChem:281280DTXCID502356083-nitro-2-(propan-2-yloxy)benzoic acidBenzoic acid,2-(1-methylethoxy)-3-nitro-NSC37274IVVRRWKNAJCNEZ-UHFFFAOYSA-N2-isopropoxy-3-nitro-benzoic acidGDA95722MFCD26046235
Show more names
NSC-37274AKOS0336985063-nitro-2-(propan-2-yloxy)benzoicacid(1-methylethyl)oxyl-3-nitrobenzoic acid3-Nitro-2-[(propan-2-yl)oxy]benzoic acidEN300-192492G53844A1-29884
Database identifiers
- CAS
81957-22-4- PubChem CID
- 235658
- DTXSID
DTXSID30284457
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 273
Physicochemical properties
- Melting point
- 84 · 84-85 °C
- Boiling point
- 380.8 · 380.8±27.0 °C(Predicted)
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- pka
- 3.42 · 3.42±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-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
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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