1-Phenyl-2-propen-1-one

HCID 13028

Notes Reactions

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Basic information

CAS: 768-03-6
Standard SMILES: C=CC(=O)c1ccccc1
InChIKey: KUIZKZHDMPERHR-UHFFFAOYSA-N
Molecular formula: C9H8O
Average molar mass: 132.16 g/mol
Monoisotopic mass: 132.05751488

Overview

active-site directed irreversible hydroxynitrile lyase inhibitor

Names & identifiers

Preferred name: 1-Phenyl-2-propen-1-one
IUPAC: 1-phenylprop-2-en-1-one
English name: 1-Phenyl-2-propen-1-one
Molecular formula: C9H8O
Molecular weight: 132.16

Names & synonyms

768-03-61-Phenyl-2-propen-1-one3-Oxo-3-phenylpropenePhenyl vinyl ketoneVinyl phenyl ketonePhenylvinylketone2-Propen-1-one, 1-phenyl-O4QWF7V5AA1-phenylpropenoneNSC-174109DTXSID30227607RefChem:504683

Show more names

1-phenyl-2-propen-ketone,phenylvinyl1-Phenyl-2-propen-1-Fluoxetine Impurity 8Phenylhexol impurity 7

DTXCID40150098212-190-41-phenylprop-2-en-1-oneAcrylophenone2-PropenophenonePhenylvinyl ketoneEthylene, benzoyl-Acetophenone, 2-methylene-

Database identifiers

CAS: 768-03-6
PubChem CID: 13028
DTXSID: DTXSID30227607
ChEMBL: CHEMBL3099615
UNII: O4QWF7V5AA
EC Number: 212-190-4
Nikkaji: J36.799K

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 132

Experimental & physicochemical properties

LogP1.88

Physicochemical properties

Boiling point: 204.08 °C · 204.08°C (rough estimate)
Density: 1.027 · 1.0270 (rough estimate)
refractive index: 1.5181 · 1.5181 (estimate)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Oil
color: Clear Colorless to Pale Yellow
Stability: Light and Temperature Sensitive
InChI: InChI=1S/C9H8O/c1-2-9(10)8-6-4-3-5-7-8/h2-7H,1H2
InChIKey: KUIZKZHDMPERHR-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(=O)C=C
FDA UNII: 4 QWF7V5AA · O4QWF7V5AA
NIST Chemistry Reference: 2 · 2-Propen-1-one, 1-phenyl-(768-03-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P301+P312-P362+P364
HS Code: 2914390090 · 2914390090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (50%): 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 2 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 CategoriesEye Irrit. 2 (100%)

Safety data

hs_code: 2914390090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P280-P301+P312-P362+P364

Chemistry & industry

Applications

Uses1-Phenyl-2-propen-1-one is a chemical reagent used in the synthesis of pharmaceutical agents. Used in the preparation of functionalized aminoindolizines as well as pyrano[3,2-x]coumarins.