Basic information
- CAS
14593-28-3- Standard SMILES
CC(C)(C)c1cc(Cl)c(O)c([N+](=O)[O-])c1- InChIKey
ANIIEJHRMKMVOR-UHFFFAOYSA-N- Molecular formula
- C10H12ClNO3
- Average molar mass
- 229.66 g/mol
- Monoisotopic mass
- 229.0505709
Names & identifiers
- Preferred name
- 4-tert-Butyl-2-chloro-6-nitrophenol
- IUPAC
- 4-tert-butyl-2-chloro-6-nitrophenol
- English name
- 4-TERT-BUTYL-2-CHLORO-6-NITROPHENOL
- Molecular formula
- C10H12ClNO3
- Molecular weight
- 229.66
Names & synonyms
4-tert-Butyl-2-chloro-6-nitrophenolDTXSID8074528Phenol, 2-chloro-4-(1,1-dimethylethyl)-6-nitro-RefChem:296388DTXCID303474914593-28-34-TERT-BUTYL-2-CHLORO-6-NITRO-PHENOLSCHEMBL1600191ANIIEJHRMKMVOR-UHFFFAOYSA-N6-chloro-2-nitro-4-t-butylphenol
Database identifiers
- CAS
14593-28-3- PubChem CID
- 26749
- DTXSID
DTXSID8074528- Nikkaji
- J1.556.967K
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 246
Physicochemical properties
- Melting point
- 73.5 °C · 73.5 °C
- Boiling point
- 258.2 · 258.2±35.0 °C(Predicted)
- Density
- 1.287 · 1.287±0.06 g/cm3(Predicted)
- pka
- 5.69 · 5.69±0.38(Predicted)
- EPA Substance Registry System
- 4 · 4-tert-Butyl-2-chloro-6-nitrophenol (14593-28-3)
Related reactions
4 records
Compound notes
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