4-Phenylethynylphthalic Anhydride

CAT: 0024-sc-473720Size: 5 gDry Ice: NoHazardous: No

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CAT#:0024-sc-473720Size:5 g

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CAS Number

119389-05-8

Chemical Information

1,3-Isobenzofurandione, 5-(2-phenylethynyl)-

CAS Number	119389-05-8
PubChem CID	11053989
IUPAC Name	5-(2-phenylethynyl)-2-benzofuran-1,3-dione
Molecular Formula	C16H8O3
Molecular Weight	248.23
XLogP	3.3
Topological Polar Surface Area	43.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	19
Formal Charge	0
Complexity	447

SMILES

C1=CC=C(C=C1)C#CC2=CC3=C(C=C2)C(=O)OC3=O

InChI

InChI=1S/C16H8O3/c17-15-13-9-8-12(10-14(13)16(18)19-15)7-6-11-4-2-1-3-5-11/h1-5,8-10H

InChIKey

UPGRRPUXXWPEMV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 119389-05-8

CID: 11053989

Formula: C16H8O3

MW: 248.23

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	248.23
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	248.047344113
Monoisotopic Mass	248.047344113
Topological Polar Surface Area	43.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	447
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
119389-05-8-01	4-Phenylethynylphthalic anhydride (PEPA)
AGA62032-01	4-Acetoxybutyric anhydride
AAA11845-01	4-Chlorophthalic anhydride
FM35899-01	4-Methoxybenzoic anhydride
TYD-00313-01	4-Fluorophthalic anhydride
285492-01	4-Nitrobenzoic anhydride
TRC-C292955-2.5G	4-Chlorobutyric anhydride
TRC-P194005-500MG	4-Phenylbutyric Anhydride
TRC-N515325-100G	4-Nitrophthalic Anhydride
TRC-C427630-500MG	4-Chlorobenzoic anhydride