1-Phenyl-2-propyn-1-one

CAT: 0063-90028113Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0063-90028113Size:250 mg

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CAS Number

3623-15-2

Chemical Information

3-Oxo-3-phenylpropyne

active-site derived irreversible hydroxynitrile lyase inhibitor

CAS Number	3623-15-2
PubChem CID	77179
IUPAC Name	1-phenylprop-2-yn-1-one
Molecular Formula	C9H6O
Molecular Weight	130.14
XLogP	2.1
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	166

SMILES

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

InChI

InChI=1S/C9H6O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7H

InChIKey

JITPLZPWKYUTDM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3623-15-2

CID: 77179

Formula: C9H6O

MW: 130.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	130.14
XLogP3	2.1
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	166
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

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Catalog	Name
OR1094170-01	1-Phenyl-3- (triethylsilyl) -2-propyn-1-one
OR1094390-01	1-Cyclopropyl-3-phenyl-2-propyn-1-one
OR1082185-01	3- (2-Chlorophenyl) -1-phenyl-2-propyn-1-one
PC1021590-01	1-Phenyl-3-[4- (trifluoromethyl) phenyl]-2-propyn-1-one
OR1085441-01	1- (2-Methylphenyl) -3-phenyl-2-propyn-1-one
OR1082184-01	3- (2-Methoxyphenyl) -1-phenyl-2-propyn-1-one
TRC-P336418-2.5G	1-Phenyl-2-propyn-1-ol
PC1009020-01	1- (2-Fluorophenyl) -3-phenyl-2-propyn-1-one
OR1079882-01	3-[4- (1,1-Dimethylethyl) phenyl]-1-phenyl-2-propyn-1-one
OR1099262-01	1- (4-Chlorophenyl) -3-phenyl-2-propyn-1-one