Phenylpropargyl aldehyde

CAT: 0127-OR322250-01Size: 1 gDry Ice: NoHazardous: No

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CAS Number

2579-22-8

MDL Number

MFCD00006995

Purity

98%

Smiles

O=CC#Cc1ccccc1

Storage Conditions

Store at 2-8°C

Chemical Information

Phenylpropynal

specific, irreversible non-beta-lactam inhibitor of beta-lactamases; uncertainty about mechanism of action

CAS Number	2579-22-8
PubChem CID	75740
IUPAC Name	3-phenylprop-2-ynal
Molecular Formula	C9H6O
Molecular Weight	130.14
XLogP	2
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	10
Formal Charge	0
Complexity	164

SMILES

C1=CC=C(C=C1)C#CC=O

InChI

InChI=1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H

InChIKey

IDASOVSVRKONFS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2579-22-8

CID: 75740

Formula: C9H6O

MW: 130.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	130.14
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	130.041864811
Monoisotopic Mass	130.041864811
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	164
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
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OR1076722	Triprolidine aldehyde hydrochloride
BUP19414-01	Acetyl-cyclosporin A aldehyde

Catalog	Name
sc-250706A	Phenylpropargyl aldehyde
P14730-01	Phenylpropargyl aldehyde 95%
FP172324-01	Phenylpropargyl aldehyde diethyl acetal
GW4355-5g	Phenylpropargyl ether
232136-01	3-Phenylpropargyl alcohol ≥95%
9006-AAT	Rhodamine aldehyde [5-TAMRA aldehyde]
9001-AAT	Fluorescein aldehyde [5-FAM aldehyde]
TCL-00393-01	Alginate aldehyde (35% aldehyde content)
TCL-00392-01	Alginate aldehyde (20% aldehyde content)
HY-172379A-01	Alginate aldehyde, 35% aldehyde content