1,4-Diphenyl-2-butyne-1,4-dione
Basic information
- CAS
1087-09-8- Standard SMILES
O=C(C#CC(=O)c1ccccc1)c1ccccc1- InChIKey
BLCJVQFFSUNDMV-UHFFFAOYSA-N- Molecular formula
- C16H10O2
- Average molar mass
- 234.25 g/mol
- Monoisotopic mass
- 234.06807956
Names & identifiers
- Preferred name
- 1,4-Diphenyl-2-butyne-1,4-dione
- IUPAC
- 1,4-diphenylbut-2-yne-1,4-dione
- English name
- Dibenzoylethyne
- Molecular formula
- C16H10O2
- Molecular weight
- 234.25
Names & synonyms
1,4-Diphenyl-2-butyne-1,4-dioneRefChem:416945682-944-9Dibenzoylacetylene1087-09-81,4-diphenylbut-2-yne-1,4-dioneEthyne, dibenzoyl-2-Butyne-1,4-dione,1,4-diphenyl-DibenzoylethyneMFCD000333711,2-Dibenzoylacetylene2-Butyne-1,4-dione, 1,4-diphenyl-
Show more names
NSC 202331,4-Diphenyl-2-butyne-1,4-dione>
NSC202331,2-bis(benzoyl)acetyleneSCHEMBL51436592-Butyne-1, 1,4-diphenyl-DTXSID00281135NSC-202331,4-diphenyl-but-2-yne-1,4-dioneAKOS003245330
Database identifiers
- CAS
1087-09-8- PubChem CID
- 227980
- DTXSID
DTXSID00281135- EC Number
- 682-944-9
- Nikkaji
- J603.661I
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 336
Physicochemical properties
- Melting point
- 111 to · 111.0 to 115.0 °C
- Boiling point
- 384.5 · 384.5±25.0 °C(Predicted)
- Density
- 1.19 · 1.190±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- powder to crystal
- color
- Light orange to Yellow to Green
- BRN
- 611463 · 611463
- InChI
- 1S/C16H10O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H
- InChIKey
- BLCJVQFFSUNDMV-UHFFFAOYSA-N
- SMILES
- O=C(C#CC(=O)c1ccccc1)c2ccccc2
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P501
- Hazard Codes
- N
- Risk Statements
- 50 · 50/53
- Safety Statements
- 60 · 60-61
- RIDADR
- 3077 · UN 3077 9 / PGIII
- WGK Germany
- 3 · 3
- HS Code
- 2917.39 · 2917.39.7000
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 1 Aquatic · Aquatic Acute 1Aquatic Chronic 1
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
H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, 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 CategoriesAquatic Acute 1 (97.5%)
Safety data
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 2917.39.7000
- risk_code
- 50/53
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- N
- safety_code
- 60-61
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H410
- Hazard Classifications
- Aquatic Acute 1Aquatic Chronic 1
- Precautionary statements
- P273-P501
Related reactions
1 records
Compound notes
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