Basic information
- CAS
62847-52-3- Standard SMILES
O=C(CC[N+](=O)[O-])c1ccccc1- InChIKey
PMBFWZPQKKUBSU-UHFFFAOYSA-N- Molecular formula
- C9H9NO3
- Average molar mass
- 179.17 g/mol
- Monoisotopic mass
- 179.05824315
Names & identifiers
- Preferred name
- 3-Nitro-1-phenylpropan-1-one
- IUPAC
- 3-nitro-1-phenylpropan-1-one
- English name
- 3-Nitro-1-phenylpropan-1-one
- Molecular formula
- C9H9NO3
- Molecular weight
- 179.17
Names & synonyms
3-nitro-1-phenylpropan-1-one62847-52-3DTXSID10341032RefChem:281259DTXCID30292113SCHEMBL904220CHEMBL32769703-Nitro-1-phenyl-1-propanone #Propan-1-one, 3-nitro-1-phenyl-MFCD02646273AKOS015888941F70765
Show more names
1-Propanone, 3-nitro-1-phenyl-
Database identifiers
- CAS
62847-52-3- PubChem CID
- 569491
- DTXSID
DTXSID10341032- ChEMBL
CHEMBL3276970- Nikkaji
- J275.874A
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 62.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 192
Physicochemical properties
- Melting point
- 100 · 100-101 °C
- Boiling point
- 327.5 · 327.5±25.0 °C(Predicted)
- Density
- 1.192 · 1.192±0.06 g/cm3(Predicted)
- pka
- 7.61 · 7.61±0.29(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Suppliers3 total
北京建强伟业科技有限公司（FUSION弗珍试剂品牌）0531-88924771 15614660963 · [email protected]
深圳利斯康医药科技有限公司+86-755-89396905 +86-15013857715 · [email protected]
上海源香科生物科技有限公司13248186658
Related reactions
6 records
Compound notes
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