4-Phenyl-3-butyn-2-one
Basic information
- CAS
1817-57-8- Standard SMILES
CC(=O)C#Cc1ccccc1- InChIKey
UPEUQDJSUFHFQP-UHFFFAOYSA-N- Molecular formula
- C10H8O
- Average molar mass
- 144.17 g/mol
- Monoisotopic mass
- 144.05751487
Overview
4-phenylbut-3-yn-2-one is a ynone.
Names & identifiers
- Preferred name
- 4-Phenyl-3-butyn-2-one
- IUPAC
- 4-phenylbut-3-yn-2-one
- English name
- 4-PHENYL-3-BUTYN-2-ONE
- Molecular formula
- C10H8O
- Molecular weight
- 144.17
Names & synonyms
4-Phenyl-3-butyn-2-one4-Phenylbut-3-yn-2-one1817-57-83-Butyn-2-one, 4-phenyl-CHEBI:51731DTXSID50171178PBYO cpdRefChem:526371DTXCID2093669217-327-11-Phenyl-1-butyn-3-oneMFCD00008776
Show more names
Phenylbutynone-3-butyn-2-one4-phenyl-3-butyn-2-on4-Phenylbut-3-yn-2-on4-phenyl-3-butyn-2-0ne4-Phenyl-3-batyu-2-one1-Acetyl-2-phenylethyne
BRN 0878583EINECS 217-327-1acetylphenyl-acetylene4-phenyl-but-3-yn-2-oneCBiol_0001564-07-00-01175 (Beilstein Handbook Reference)SCHEMBL433104CHEMBL2288882
Database identifiers
- CAS
1817-57-8- PubChem CID
- 74555
- DTXSID
DTXSID50171178- ChEMBL
CHEMBL2288882- ChEBI
CHEBI:51731- EC Number
- 217-327-1
- Nikkaji
- J42.754C
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 197
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
Physicochemical properties
- Melting point
- 4 °C · 4°C
- Boiling point
- 75 · 75-76 °C/0.8 mmHg (lit.)
- Density
- 0.99 g/mL · 0.99 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.574(lit.)
- Flash point
- 203 °F · 203 °F
- storage temp.
- 2 · 2-8°C
- form
- clear liquid
- Specific Gravity
- 1.02 · 1.02
- color
- Colorless to Yellow to Green
- Water Solubility
- Insoluble in water.
- InChI
- 1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3
- InChIKey
- UPEUQDJSUFHFQP-UHFFFAOYSA-N
- SMILES
- CC(=O)C#Cc1ccccc1
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
H302 (88.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Butyn-2-one, 4-phenyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (88.4%)
Safety data
- wgk
- 3
- rtecs
- ES0890000
- ridadr
- UN 3334
- hs_code
- 2914390090
- Toxicity
- mouse,LD50,intravenous,56mg/kg (56mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#05642,
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-27-37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H319-H302
Chemistry & industry
Applications
UsesIt is used as pharmaceutical intermediate.
General Description4-Phenyl-3-butyn-2-one is an α,β-ketoalkyne. Reaction of 4-phenyl-3-butyn-2-one with bromine chloride and iodine monochloride in CH2Cl2, CH2Cl2/pyridine and MeOH are studied. Reduction of 4-phenyl-3-butyn-2-one in THF solution has been reported.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 4-phenylbut-3-yn-2-one is a ynone.
Suppliers
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Related reactions
4 records
Compound notes
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