MLS000532223

CAT: 0607-BA5793-1Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0607-BA5793-1Size:1 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

16616-39-0

Form

A solid

Molecular Formula

C15H9NO3

Molecular Weight

251.24

Shipping Conditions

Blue ice

Storage Conditions

-20°C.

Chemical Information

2-Propyn-1-one, 1-(3-nitrophenyl)-3-phenyl-

1-(3-nitrophenyl)-3-phenyl-2-propyn-1-one is an aromatic compound.

CAS Number	16616-39-0
PubChem CID	781112
IUPAC Name	1-(3-nitrophenyl)-3-phenylprop-2-yn-1-one
Molecular Formula	C15H9NO3
Molecular Weight	251.24
XLogP	3.7
Topological Polar Surface Area	62.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	406

SMILES

C1=CC=C(C=C1)C#CC(=O)C2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C15H9NO3/c17-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)16(18)19/h1-8,11H

InChIKey

JODIUOIVYGKAJH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16616-39-0

CID: 781112

Formula: C15H9NO3

MW: 251.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	251.24
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	251.058243149
Monoisotopic Mass	251.058243149
Topological Polar Surface Area	62.9 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	406
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