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Product No: BF5328

4,4'-(Ethyne-1,2-diyl)diphthalic Anhydride, 98%

Name: 4,4'-(Ethyne-1,2-diyl)diphthalic Anhydride
Brand: Chempure

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CAS Number

129808-00-0

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IUPAC name	5-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]-2-benzofuran-1,3-dione
canonical smiles	C1=CC2=C(C=C1C#CC3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O
inchi	InChI=1S/C18H6O6/c19-15-11-5-3-9(7-13(11)17(21)23-15)1-2-10-4-6-12-14(8-10)18(22)24-16(12)20/h3-8H
inchi key	XGZRRDYHYZLYIJ-UHFFFAOYSA-N
molecular formula	C18H6O6
synonyms	4,4'-(Ethyne-1,2-diyl)diphthalic Anhydride 129808-00-0 5-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]-2-benzofuran-1,3-dione 5,5'-(Ethyne-1,2-diyl)bis(isobenzofuran-1,3-dione) 5-[2-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)ethynyl]-1,3-dihydro-2-benzofuran-1,3-dione

Computed Properties

Molecular Weight:	318.2 g/mol
XLogP3:	2.7
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	2
Exact Mass:	318.01643791 g/mol
Monoisotopic Mass:	318.01643791 g/mol
Topological Polar Surface Area:	86.7 Å²
Heavy Atom Count:	24
Formal Charge:	0
Complexity:	639
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

Related Compounds

3,3',4,4'-Benzophenonetetracarboxylic dianhydride

4-Methylphthalic anhydride

[5,5'-Biisobenzofuran]-1,1',3,3'-tetrone

Naphtho[1,2-c]furan-1,3-dione

1,3-Isobenzofurandione, 5,5'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-

Naphtho[2,3-c]furan-1,3-dione

4-Phenylethynylphthalic Anhydride

[4,5'-Biisobenzofuran]-1,1',3,3'-tetrone

1H,3H-Naphtho[2,3-c:6,7-c']difuran-1,3,6,8-tetrone

4,4'-(Ethyne-1,2-diyl)diphthalic Anhydride

4-Ethynylphthalic Anhydride

4-Phenyl-2-benzofuran-1,3-dione

1,3-Isobenzofurandione, 5,5'-(1-methylethylidene)bis-

5-Phenylisobenzofuran-1,3-dione

4-(1-Propynyl)phthalic Anhydride

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2 (100%)
precautionary statement codes	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
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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Documentation

Certificate of Analysis

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	5-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]-2-benzofuran-1,3-dione
canonical smiles	C1=CC2=C(C=C1C#CC3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O
inchi	InChI=1S/C18H6O6/c19-15-11-5-3-9(7-13(11)17(21)23-15)1-2-10-4-6-12-14(8-10)18(22)24-16(12)20/h3-8H
inchi key	XGZRRDYHYZLYIJ-UHFFFAOYSA-N
molecular formula	C18H6O6
synonyms	4,4'-(Ethyne-1,2-diyl)diphthalic Anhydride 129808-00-0 5-[2-(1,3-dioxo-2-benzofuran-5-yl)ethynyl]-2-benzofuran-1,3-dione 5,5'-(Ethyne-1,2-diyl)bis(isobenzofuran-1,3-dione) 5-[2-(1,3-dioxo-1,3-dihydro-2-benzofuran-5-yl)ethynyl]-1,3-dihydro-2-benzofuran-1,3-dione

Computed Properties

Molecular Weight:	318.2 g/mol
XLogP3:	2.7
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	2
Exact Mass:	318.01643791 g/mol
Monoisotopic Mass:	318.01643791 g/mol
Topological Polar Surface Area:	86.7 Å²
Heavy Atom Count:	24
Formal Charge:	0
Complexity:	639
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

Related Compounds

3,3',4,4'-Benzophenonetetracarboxylic dianhydride

4-Methylphthalic anhydride

[5,5'-Biisobenzofuran]-1,1',3,3'-tetrone

Naphtho[1,2-c]furan-1,3-dione

1,3-Isobenzofurandione, 5,5'-[2,2,2-trifluoro-1-(trifluoromethyl)ethylidene]bis-

Naphtho[2,3-c]furan-1,3-dione

4-Phenylethynylphthalic Anhydride

[4,5'-Biisobenzofuran]-1,1',3,3'-tetrone

1H,3H-Naphtho[2,3-c:6,7-c']difuran-1,3,6,8-tetrone

4,4'-(Ethyne-1,2-diyl)diphthalic Anhydride

4-Ethynylphthalic Anhydride

4-Phenyl-2-benzofuran-1,3-dione

1,3-Isobenzofurandione, 5,5'-(1-methylethylidene)bis-

5-Phenylisobenzofuran-1,3-dione

4-(1-Propynyl)phthalic Anhydride

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2 (100%)
precautionary statement codes	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
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: BF5328

4,4'-(Ethyne-1,2-diyl)diphthalic Anhydride, 98%

Product No: BF5328

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: BF5328

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?