1,3-Diphenyl-2-propyn-1-one

HCID 97637CAS 7338-94-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(C#Cc1ccccc1)c1ccccc1
InChIKey: YECVQOULKHBGEN-UHFFFAOYSA-N
Molecular formula: C15H10O
Average molar mass: 206.24 g/mol
Monoisotopic mass: 206.07316494

Overview

structure in first source

Names & identifiers

Preferred name: 1,3-Diphenyl-2-propyn-1-one
IUPAC: 1,3-diphenylprop-2-yn-1-one
English name: Diphenylpropynone
Molecular formula: C15H10O
Molecular weight: 206.24

Names & synonyms

7338-94-51,3-Diphenyl-2-propyn-1-oneDTXSID50223621RefChem:414970DTXCID801461121,3-diphenylprop-2-yn-1-oneDiphenylpropynonediphenylprop-2-yn-1-one1,3-DiphenylpropynoneBenzoylphenylacetylene3-PhenylpropiolophenonePhenylbenzoylacetylene

Show more names

β-Phenylpropiolophenone1,3-Diphenyl-2-propynonephenylethynylphenylketonephenylphenylethynylketone1,3-diphenyl-2-propyn-1-on

beta-PhenylpropiolophenonePhenyl phenylethynyl ketonePhenylethynyl phenyl ketone1-Benzoyl-2-phenylacetylenePropiolophenone, 3-phenyl-2-Propyn-1-one, 1,3-diphenyl-Phenethynyl phenyl ketone.beta.-Phenylpropiolophenone

Database identifiers

CAS: 7338-94-5
PubChem CID: 97637
DTXSID: DTXSID50223621
ChEMBL: CHEMBL1905831
EC Number: 624-634-8
Nikkaji: J329.185E

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 292

Physicochemical properties

Melting point: 41 · 41-46 °C(lit.)
Boiling point: 136 · 136-139 °C3 mm Hg(lit.)
Density: 1.14 · 1.14±0.1 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: -20 °C · Storage temp. -20°C
Appearance: Off-white to light yellow Solid
EWG's Food Scores: 1 · 1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 5122000 · UK5122000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.