Basic information
- CAS
63123-17-1- Standard SMILES
CCC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2C(=O)O)c(C(C)(C)CC)c1- InChIKey
CJWHTIHYKSLYDE-UHFFFAOYSA-N- Molecular formula
- C23H29NO5
- Average molar mass
- 399.5 g/mol
- Monoisotopic mass
- 399.20457303
Names & identifiers
- Preferred name
- Benzoic acid, 2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-5-nitro-
- IUPAC
- 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-nitrobenzoic acid
- English name
- 2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-5-nitrobenzoic acid
- Molecular formula
- C23H29NO5
- Molecular weight
- 399.48
Names & synonyms
Benzoic acid, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-5-nitro-DTXSID00696742-(2,4-Bis(1,1-dimethylpropyl)phenoxy)-5-nitrobenzoic acid2-[2,4-Bis(1,1-dimethylpropyl)phenoxy]-5-nitrobenzoic acidBenzoic acid, 2-(2,4-bis(1,1-dimethylpropyl)phenoxy)-5-nitro-RefChem:326739DTXCID804365263123-17-12-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-nitrobenzoic acidSCHEMBL9133497CJWHTIHYKSLYDE-UHFFFAOYSA-NDB-302750
Database identifiers
- CAS
63123-17-1- PubChem CID
- 113014
- DTXSID
DTXSID0069674- Nikkaji
- J429.504H
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 92.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 582
Physicochemical properties
- Melting point
- 189 · 189-191 °C
- Boiling point
- 466.7 · 466.7±45.0 °C(Predicted)
- Density
- 1.138 · 1.138±0.06 g/cm3(Predicted)
- pka
- 2.04 · 2.04±0.22(Predicted)
- EPA Substance Registry System
- 2 · Benzoic acid, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-5-nitro- (63123-17-1)
- TSCA
- TSCA listed
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
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 2-[2,4-bis(1,1-dimethylpropyl)phenoxy]-5-nitro-: INACTIVE
Suppliers1 total
Alfa Chemistry+1-5166625404 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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