Basic information
- Standard SMILES
O=CC#Cc1ccccc1- InChIKey
IDASOVSVRKONFS-UHFFFAOYSA-N- Molecular formula
- C9H6O
- Average molar mass
- 130.14 g/mol
- Monoisotopic mass
- 130.04186481
Overview
specific, irreversible non-beta-lactam inhibitor of beta-lactamases; uncertainty about mechanism of action
Names & identifiers
- Preferred name
- Phenylpropynal
- IUPAC
- 3-phenylprop-2-ynal
- English name
- Phenylpropiolaldehyde
- Molecular formula
- C9H6O
- Molecular weight
- 130.14
Names & synonyms
2579-22-8PhenylpropiolaldehydePhenylpropynalPhenylpropargylaldehyde3-Phenyl-2-propynal2-Propynal, 3-phenyl-3-PhenylpropynalBenzenepropiolaldehydePropiolaldehyde, phenyl-PhenylacetylenecarboxaldehydeN4Z6VFC4J5AI3-33277
Show more names
BenzenepropynalFormylphenylacetylene
DTXSID80180455NSC-47568RefChem:861820DTXCID90102946219-942-03-PhenylpropiolaldehydePhenylpropargyl aldehyde3-phenylprop-2-ynal
Database identifiers
- CAS
2579-22-8- PubChem CID
- 75740
- DTXSID
DTXSID80180455- UNII
- N4Z6VFC4J5
- EC Number
- 219-942-0
- Nikkaji
- J192.088J
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 164
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 139 · 139-140 °C (decomp)
- Boiling point
- 118 °C13 · 118 °C13 mm Hg(lit.)
- Density
- 1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.604(lit.)
- Flash point
- 202 °F · 202 °F
- storage temp.
- 2 · 2-8°C
- form
- liquid
- color
- Clear, dark red/orange
- BRN
- 1099281 · 1099281
- InChI
- InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H
- InChIKey
- IDASOVSVRKONFS-UHFFFAOYSA-N
- SMILES
- C(=O)C#CC1=CC=CC=C1
- CAS DataBase Reference
- 2579 · 2579-22-8(CAS DataBase Reference)
- FDA UNII
- 4 Z6VFC4J5 · N4Z6VFC4J5
- NIST Chemistry Reference
- Phenylpropargyl aldehyde(2579-22-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-36-22
- Safety Statements
- 26 · 26-36
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 3 · 3
- F
- 9 · 9-19
- HS Code
- 29122990 · 29122990
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- F
- 9-19
- wgk
- 3
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29122990
- risk_code
- 36/37/38-36-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationEndogenous substances and drugs that inhibit or block the activity of BETA-LACTAMASES.
Applications
UsesDue to its diverse reactivity, phenylpropyne aldehyde is frequently used in organic chemistry research to explore new reaction pathways and develop novel synthetic methods. Its unique structure and varied reactivity make it an important synthetic intermediate in synthetic chemistry; for example, the reaction of phenylpropyne aldehyde with Wittig reagents can produce conjugated enyne compounds, which have potential applications in optoelectronics and organic electronic materials.
Upstream & downstream products
Downstream products
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Related reactions
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