CAS 3623-15-2 3-Oxo-3-phenylpropyne (HCID 77179)

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Basic information

CAS: 3623-15-2
Standard SMILES: C#CC(=O)c1ccccc1
InChIKey: JITPLZPWKYUTDM-UHFFFAOYSA-N
Molecular formula: C9H6O
Average molar mass: 130.14 g/mol
Monoisotopic mass: 130.04186481

Names & identifiers

Preferred name: 3-Oxo-3-phenylpropyne
IUPAC: 1-phenylprop-2-yn-1-one
English name: 1-Phenyl-2-propyn-1-one
Molecular formula: C9H6O
Molecular weight: 130.14

Names & synonyms

3623-15-21-Phenyl-2-propyn-1-onePropiolophenoneBenzoylacetylenePropynophenonePropioloylbenzeneEthynyl phenyl ketoneEthyne, benzoyl-2-Propyn-1-one, 1-phenyl-Phenyl ethynyl ketone3-Oxo-3-phenylpropyneB1VA1ZWT28

Show more names

Propinoylbenzene1-Phenylpropynone2-PROPYN-1-ONE,1-PHENYL1-Oxo-2-propynylbenzene

NSC-140267DTXSID20189780RefChem:95212DTXCID80112271684-456-11-phenylprop-2-yn-1-oneMFCD066616461-Phenylpropyn-1-one

Database identifiers

CAS: 3623-15-2
PubChem CID: 77179
DTXSID: DTXSID20189780
ChEMBL: CHEMBL4541377
UNII: B1VA1ZWT28
EC Number: 684-456-1
Nikkaji: J108.733I

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 166

Physicochemical properties

Melting point: 50 · 50-51 °C
Boiling point: 70 · 70-74 °C(Press: 2 Torr)
Density: 1.073 · 1.073±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: lumps
Appearance: Light yellow to yellow Solid
BRN: 606216 · 606216
InChI: 1S/C9H6O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7H
InChIKey: JITPLZPWKYUTDM-UHFFFAOYSA-N
SMILES: O=C(C#C)c1ccccc1
FDA UNII: 1 VA1ZWT28 · B1VA1ZWT28
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.