2-(1-Methylethoxy)-5-nitrobenzoic acid
Basic information
- CAS
166263-28-1- Standard SMILES
CC(C)Oc1ccc([N+](=O)[O-])cc1C(=O)O- InChIKey
DNHIZLKKGAUBON-UHFFFAOYSA-N- Molecular formula
- C10H11NO5
- Average molar mass
- 225.2 g/mol
- Monoisotopic mass
- 225.06372245
Names & identifiers
- Preferred name
- 2-(1-Methylethoxy)-5-nitrobenzoic acid
- IUPAC
- 5-nitro-2-propan-2-yloxybenzoic acid
- English name
- 2-Isopropoxy-5-nitrobenzoic acid
- Molecular formula
- C10H11NO5
- Molecular weight
- 225.2
Names & synonyms
166263-28-12-(1-Methylethoxy)-5-nitrobenzoic acidRefChem:2498052-isopropoxy-5-nitrobenzoic acid2-Isopropoxy-5-nitro-benzoic acid5-nitro-2-propan-2-yloxybenzoic acid5-nitro-2-(propan-2-yloxy)benzoic acidSCHEMBL728433DNHIZLKKGAUBON-UHFFFAOYSA-NDTXSID401283304MFCD02670138AKOS000162581
Show more names
Benzoic acid, 2-(1-methylethoxy)-5-nitro-
5-Nitro-2-[(propan-2-yl)oxy]benzoic acidDB-409746A1-14470
Database identifiers
- CAS
166263-28-1- PubChem CID
- 4447320
- DTXSID
DTXSID401283304- EC Number
- 168-147-4
Properties
Computed structural properties
- XLogP
- 2.2
- 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
- Boiling point
- 389.9 · 389.9±27.0 °C(Predicted)
- Density
- 1.315 · 1.315±0.06 g/cm3(Predicted)
- pka
- 3.44 · 3.44±0.10(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Related reactions
6 records
Compound notes
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