2,2'-(1,4-Phenylene)bis(4H-3,1-benzoxazin-4-one) - ≥98% , CAS No.18600-59-4

CAS: 18600-59-4 Cat. No.: P305262 Molecular Weight: 368.35 EC Number: 418-280-1 PubChem CID: 3098422

GRADE & PURITY ≥98%

Synonyms

4H-3,1-Benzoxazin-4-one, 2,2'-(1,4-phenylene)bis- | Oprea1_802650 | CYASORB UV 3638 | 2,2-(1,4-phenylene)bis((4H-3,1-benzoxazine-4-one) | AS-10722 | 2,2'-(1,4-Phenylene)bis(4H-benzo[d][1,3]oxazin-4-one) | Oprea1_828724 | 8V348NL4QK | Cyasorb UV-3638 | 2,2

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

4H-3, 1-Benzoxazin-4-one, 2, 2'-(1, 4-phenylene)bis- | Oprea1_802650 | CYASORB UV 3638 | 2, 2-(1, 4-phenylene)bis((4H-3, 1-benzoxazine-4-one) | AS-10722 | 2, 2'-(1, 4-Phenylene)bis(4H-benzo[d][1, 3]oxazin-4-one) | Oprea1_828724 | 8V348NL4QK | Cyasorb UV-3638 | 2, 2

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762459
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762459
• Canonical Smiles: C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5C(=O)O4
• IUPAC Name: 2-[4-(4-oxo-3,1-benzoxazin-2-yl)phenyl]-3,1-benzoxazin-4-one
• InChIKey: BBITXNWQALLODC-UHFFFAOYSA-N
• INCHI: 1S/C22H12N2O4/c25-21-15-5-1-3-7-17(15)23-19(27-21)13-9-11-14(12-10-13)20-24-18-8-4-2-6-16(18)22(26)28-20/h1-12H
• Isomeric SMILES: C1=CC=C2C(=C1)C(=O)OC(=N2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5C(=O)O4
• PubChem CID: 3098422
• Molecular Weight: 368.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazines
• Alternative Parents: Benzene and substituted derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazine - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Lactone - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazines. These are organic compounds containing a benzene fused to an oxazine ring (a six-membered aliphatic ring with four carbon atoms, one oxygen atom, and one nitrogen atom).
• 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

• Melt Point(°C): 316 °C
• Molecular Weight: 368.300 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 368.08 Da
• Monoisotopic Mass: 368.08 Da
• Topological Polar Surface Area: 77.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 647.000
• 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