2-Phenyl-1-(2,4,6-trihydroxyphenyl)ethanone
Basic information
- CAS
727-71-9- Standard SMILES
O=C(Cc1ccccc1)c1c(O)cc(O)cc1O- InChIKey
SLHBRIIHMDJIBT-UHFFFAOYSA-N- Molecular formula
- C14H12O4
- Average molar mass
- 244.24 g/mol
- Monoisotopic mass
- 244.07355886
Names & identifiers
- Preferred name
- 2-Phenyl-1-(2,4,6-trihydroxyphenyl)ethanone
- IUPAC
- 2-phenyl-1-(2,4,6-trihydroxyphenyl)ethanone
- English name
- 2,4,6-Trihydroxy phenyl benzyl ketone
- Molecular formula
- C14H12O4
- Molecular weight
- 244.24
Names & synonyms
727-71-92-phenyl-1-(2,4,6-trihydroxyphenyl)ethanoneDTXSID7012627272',4',6'-Trihydroxy-2-phenylacetophenoneRefChem:477992DTXCID801693408622-088-52,4,6-Trihydroxy phenyl benzyl ketone2-phenyl-1-(2,4,6-trihydroxyphenyl)ethan-1-oneMFCD002055391-(2,4,6-TRIHYDROXYPHENYL)-2-PHENYLETHANONEOprea1_503963
Show more names
SALOR-INT L251208-1EABenzyl 2,4,6-Trihydroxyphenyl Ketone2-PHENYL-2',4',6'-TRIHYDROXYACETOPHENONE2-PHENYL-1-(2,4,6-TRIHYDROXY-PHENYL)-ETHANONEEthanone, 2-phenyl-1-(2,4,6-trihydroxyphenyl)-2-Phenyl-2′,4′,6′-trihydroxyacetophenone, CAS 727-71-9
Oprea1_830507SCHEMBL145265CHEMBL5609202,4,6-trihydroxyphenyl benzyl ketoneAKOS0015782502,4,6-Trihydroxy-2-PhenylacetophenoneBS-52942DB-019832
Database identifiers
- CAS
727-71-9- PubChem CID
- 689111
- DTXSID
DTXSID701262727- ChEMBL
CHEMBL560920- EC Number
- 622-088-5
- Nikkaji
- J270.613J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 274
Physicochemical properties
- Melting point
- 161 · 161-165 °C(lit.)
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Yellow to Green
- λmax
- 287 nm · 287nm(MeOH)(lit.)
- InChI
- 1S/C14H12O4/c15-10-7-12(17)14(13(18)8-10)11(16)6-9-4-2-1-3-5-9/h1-5,7-8,15,17-18H,6H2
- InChIKey
- SLHBRIIHMDJIBT-UHFFFAOYSA-N
- SMILES
- Oc1cc(O)c(c(O)c1)C(=O)Cc2ccccc2
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS09
- Signal word
- Danger
- Hazard statements
- 317 · H317-H318-H400
- Precautionary statements
- 273 · P273-P280-P302+P352-P305+P351+P338+P310
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P264+P265, P272, P273, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Sens. 1 (97.5%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 2914.50.3000
- risk_code
- 41-43
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS09
- hazard_code
- Xi
- safety_code
- 37/39
- hazard_class
- 9
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- Hazard statements
- H317-H318-H400
- Hazard Classifications
- Aquatic Acute 1Eye Dam. 1Skin Sens. 1
- Precautionary statements
Chemistry & industry
Applications
Uses2-Phenyl-2′,4′,6′-trihydroxyacetophenone can undergo reaction with citral to give the corresponding polycycle containing a citran and cyclol nucleus, which may possess biological and pharmaceutical properties.
Preparation methods
PreparationPreparation by reaction of phenylacetonitrile with phloroglucinol (Hoesch reaction), in the presence of boron trifluoride etherate (50%).
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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