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4-(1-Propynyl)phthalic Anhydride - 98%, high purity , CAS No.1240685-26-0
Basic Description
Synonyms
4-(Methylethynyl)phthalic Anhydride | A907029 | DTXSID301338043 | E78971 | SCHEMBL2126775 | 4-(1-Propynyl)phthalicAnhydride | LBTIDDCTPLEEAG-UHFFFAOYSA-N | 1240685-26-0 | 4-(1-Propynyl)phthalic Anhydride | 5-(prop-1-yn-1-yl)isobenzofuran-1,3-dione | MFCD2
Specifications & Purity
≥98%
Storage Temp
Argon charged
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Benzofurans
Subclass
Benzofuranones
Intermediate Tree Nodes
Not available
Direct Parent
Phthalic anhydrides
Alternative Parents
Isobenzofuranones Dicarboxylic acids and derivatives Benzenoids Carboxylic acid anhydrides Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504768988
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504768988
IUPAC Name
5-prop-1-ynyl-2-benzofuran-1,3-dione
INCHI
InChI=1S/C11H6O3/c1-2-3-7-4-5-8-9(6-7)11(13)14-10(8)12/h4-6H,1H3
InChIKey
LBTIDDCTPLEEAG-UHFFFAOYSA-N
Smiles
CC#CC1=CC2=C(C=C1)C(=O)OC2=O
Isomeric SMILES
CC#CC1=CC2=C(C=C1)C(=O)OC2=O
PubChem CID
21339433
Molecular Weight
186.17
Reaxy-Rn
22416789
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in Tetrahydrofuran
Sensitivity
Moisture Sensitive
Melt Point(°C)
115 °C
Molecular Weight
186.160 g/mol
XLogP3
2.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
186.032 Da
Monoisotopic Mass
186.032 Da
Topological Polar Surface Area
43.400 Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
344.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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A2511006