Basic information
- CAS
35749-21-4- Standard SMILES
CCC(Cl)(CO)[N+](=O)[O-]- InChIKey
AWPMTIPVNAOVJU-UHFFFAOYSA-N- Molecular formula
- C4H8ClNO3
- Average molar mass
- 153.56 g/mol
- Monoisotopic mass
- 153.0192708
Names & identifiers
- Preferred name
- 1-Butanol,2-chloro-2-nitro-
- IUPAC
- 2-chloro-2-nitrobutan-1-ol
- English name
- 2-Chloro-2-nitro-1-butanol
- Molecular formula
- C4H8ClNO3
- Molecular weight
- 153.56
Names & synonyms
35749-21-41-BUTANOL,2-CHLORO-2-NITRO-RefChem:10551032-Chloro-2-nitro-1-butanol2-chloro-2-nitrobutan-1-olUSAF CS-257BRN 17614850-01-00-00370 (Beilstein Handbook Reference)SCHEMBL9070330DTXSID509571511-Butanol, 2-chloro-2-nitro-
Database identifiers
- CAS
35749-21-4- PubChem CID
- 37259
- DTXSID
DTXSID50957151- Nikkaji
- J42.082D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 66.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 113
Physicochemical properties
- Boiling point
- 225.4 · 225.4±25.0 °C(Predicted)
- Density
- 1.32 · 1.320±0.06 g/cm3(Predicted)
- pka
- 12.65 · 12.65±0.10(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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