3-Nitrovalerophenone
Basic information
- CAS
80460-02-2- Standard SMILES
CCC(CC(=O)c1ccccc1)[N+](=O)[O-]- InChIKey
IEEUIPIRQIGXIT-UHFFFAOYSA-N- Molecular formula
- C11H13NO3
- Average molar mass
- 207.23 g/mol
- Monoisotopic mass
- 207.08954328
Overview
See also: 4-Nitrovalerophenone (annotation moved to).
Names & identifiers
- Preferred name
- 3-Nitrovalerophenone
- IUPAC
- 3-nitro-1-phenylpentan-1-one
- English name
- 3-Nitrovalerophenone
- Molecular formula
- C11H13NO3
- Molecular weight
- 207.23
Names & synonyms
3-Nitrovalerophenone80460-02-23-Nitro-1-phenylpentan-1-one3-Nitro-1-phenyl-1-pentanone1-Pentanone,4-nitro-1-phenyl-SCHEMBL10956733DTXSID90341090YLQMBGMZWJYCSW-UHFFFAOYSA-N3-Nitro-1-phenyl-1-pentanone #DTXSID001002158AKOS01588896481729-27-3
Show more names
4-NITROVALEROPHENONE1-Pentanone, 4-nitro-1-phenyl-
DB-008329
Database identifiers
- CAS
80460-02-2、81729-27-3- PubChem CID
- 569965
- DTXSID
DTXSID001002158- Nikkaji
- J3.653.221A
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 228
Physicochemical properties
- Melting point
- 58.5 · 58.5-59.0 °C(Solvent: Diisopropyl ether)
- Boiling point
- 349.023 · 349.023±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.128 · 1.128±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 8.92 · 8.920±0.10(predicted)
- CAS DataBase Reference
- 80460 · 80460-02-2(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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