1-Phenyl-1,2-propanedione
Properties
- Molecular formula
- C9H8O2
- Molar mass
- 148.16 g/mol
- Exact mass
- 148.0524 Da
- Density
- 1.1083 g/mL (at 9.6 °C)
- Melting point
- below 20 °C
- Boiling point
- 222 °C
- logP
- 1.46Crippen estimate
- Polar surface area
- 34.1 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed97.4% of notifiers
- H312 Harmful in contact with skin94.5% of notifiers
- H315 Causes skin irritation99.2% of notifiers
- H317 May cause an allergic skin reaction94.5% of notifiers
- H319 Causes serious eye irritation99.1% of notifiers
- H332 Harmful if inhaled94.5% of notifiers
- H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled94.5% of notifiers
- H335 May cause respiratory irritation99.1% of notifiers
Aggregated from 1,445 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501
Identifiers
CAS number
579-07-7SMILES
CC(=O)C(=O)c1ccccc1InChIKey
BVQVLAIMHVDZEL-UHFFFAOYSA-NInChI
InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
11 names
- 1,2-Propanedione, 1-phenyl-
- Pyruvophenone
- Acetylbenzoyl
- Benzoyl methyl ketone
- Methylphenylglyoxal
- 3-Phenyl-2,3-propanedione
- Benzoylacetyl
- 2-Oxopropiophenone
- NSC 7643
- 1-Phenyl-2-oxopropan-1-one
- 3-Oxo-3-phenylpropan-2-one
Reactions
Work with 1-Phenyl-1,2-propanedione
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
1-(4-Chlorophenyl)-1,2-propanedione10557-21-861 % similar
1-Phenyl-1,2-propanedione 2-oxime119-51-752 % similar
Methyl phenylglyoxylate15206-55-050 % similar
3-Methyl-4-phenyl-3-buten-2-one1901-26-450 % similar
Acetophenone98-86-250 % similar
1-(4-Chlorophenyl)-2-phenyl-1,2-ethanedione22711-23-548 % similar
3-(Phenylmethylene)-2,4-pentanedione4335-90-447 % similar
1,4-Dibenzoylbenzene3016-97-542 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds