Basic information
- CAS
779-90-8- Standard SMILES
CC(=O)c1cc(C(C)=O)cc(C(C)=O)c1- InChIKey
HSOAIPRTHLEQFI-UHFFFAOYSA-N- Molecular formula
- C12H12O3
- Average molar mass
- 204.22 g/mol
- Monoisotopic mass
- 204.07864424
Names & identifiers
- Preferred name
- 1,3,5,Triacetylbenzene
- IUPAC
- 1-(3,5-diacetylphenyl)ethanone
- English name
- 1,3,5-TRIACETYLBENZENE
- Molecular formula
- C12H12O3
- Molecular weight
- 204.22
Names & synonyms
1,3,5-Triacetylbenzene1,3,5,TriacetylbenzeneEINECS 212-302-1NSC-619439K53727S7GDTXSID50228530NSC 61943RefChem:412452DTXCID00151021212-302-1779-90-81,1',1''-(Benzene-1,3,5-triyl)triethanone
Show more names
DK74451,3,5-Triacetylbenzol1,3,5-Triacetylbenzene,98%1,1',1''-(1,3,5-Benzenetriyl)triethanone1,1',1''-(Benzene-1,3,5-triyl)trisethanoneEthanone, 1,1',1''-(1,3,5-benzenetriyl)tris-
1-(3,5-diacetylphenyl)ethanoneMFCD000087411,1',1''-(benzene-1,3,5-triyl)tris(ethan-1-one)1,1',1''-benzene-1,3,5-triyltriethanone1,1',1''-(Benzene-1,3,5-triyl)tri(ethan-1-one)Benzene, 1,3,5-triacetyl-UNII-9K53727S7GNSC61943
Database identifiers
- CAS
779-90-8- PubChem CID
- 69904
- DTXSID
DTXSID50228530- ChEMBL
CHEMBL4542707- UNII
- 9K53727S7G
- EC Number
- 212-302-1
- Nikkaji
- J193.172E
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 51.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 234
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aromatic Ketones
Physical DescriptionLight yellow powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 160 · 160-162°C
- Boiling point
- 302.71 °C · 302.71°C (rough estimate)
- Density
- 1.1554 · 1.1554 (rough estimate)
- refractive index
- 1.5205 · 1.5205 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Practically insoluble in water
- form
- powder to crystal
- color
- White to Yellow to Green
- InChI
- InChI=1S/C12H12O3/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15/h4-6H,1-3H3
- InChIKey
- HSOAIPRTHLEQFI-UHFFFAOYSA-N
- SMILES
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS] See 1,4-Diacetylbenzene. See Acetophenone.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 29093090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Hazard statements
- H302-H315-H319
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers95 total
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
韶远科技(上海)有限公司4000665055 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
湖北威德利化学试剂有限公司186-02735115 18062128043 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
焦作沃恩生物科技有限责任公司0391-3702345 18739121806 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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