Carbonic acid 1-phenylethylene ester - ≥95% , CAS No.4427-92-3

CAS: 4427-92-3 Cat. No.: P589136 Molecular Weight: 164.16 EC Number: 858-944-1 PubChem CID: 234226

GRADE & PURITY ≥95%

Synonyms

SCHEMBL272449 | 1-Phenyl-1,2-ethylene carbonate | 4-Phenyl-1,3-dioxolan-2-one # | 4-phenyl-[1,3]dioxolan-2-one | EN300-216546 | Carbonic acid 1-phenylethylene ester | 1-phenylethylene carbonate | 1,3-Dioxolan-2-one, 4-phenyl- | BS-45801 | Cyclic phenyleth

Storage

Store at 2-8°C,Protected from light,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

SCHEMBL272449 | 1-Phenyl-1, 2-ethylene carbonate | 4-Phenyl-1, 3-dioxolan-2-one # | 4-phenyl-[1, 3]dioxolan-2-one | EN300-216546 | Carbonic acid 1-phenylethylene ester | 1-phenylethylene carbonate | 1, 3-Dioxolan-2-one, 4-phenyl- | BS-45801 | Cyclic phenyleth

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Desiccated

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(OC(=O)O1)C2=CC=CC=C2
• IUPAC Name: 4-phenyl-1,3-dioxolan-2-one
• InChIKey: ZKOGUIGAVNCCKH-UHFFFAOYSA-N
• INCHI: 1S/C9H8O3/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-5,8H,6H2
• Isomeric SMILES: C1C(OC(=O)O1)C2=CC=CC=C2
• PubChem CID: 234226
• NSC Number: NSC Number': ['33703
• Molecular Weight: 164.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Carbonic acid diesters 1,3-dioxolanes Oxacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Carbonic acid diester - Monocyclic benzene moiety - Meta-dioxolane - Carbonic acid derivative - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Light sensitive
• Molecular Weight: 164.160 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 173.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1