3,3-Diphenyl-3H-naphtho[2,1-b]pyran - ≥98%(HPLC) , CAS No.4222-20-2

CAS: 4222-20-2 Cat. No.: D155788 Molecular Weight: 334.42 Beilstein Registry Number: 17(5)2,578 EC Number: 609-998-8

GRADE & PURITY ≥98%(HPLC)

Synonyms

AKOS000513793 | FT-0745811 | D90152 | 3,3-Diphenyl-3H-naphtho[2,1-b]pyran | SCHEMBL361847 | Oprea1_449954 | 3,3-Diphenyl-3H-benzo[f]chromene | MFCD00369541 | 3H-Naphtho[2,1-b]pyran, 3,3-diphenyl- | D3197 | DTXSID0063365 | AS-60963 | 3,3-diphenyl-[3H]-naph

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS000513793 | FT-0745811 | D90152 | 3, 3-Diphenyl-3H-naphtho[2, 1-b]pyran | SCHEMBL361847 | Oprea1_449954 | 3, 3-Diphenyl-3H-benzo[f]chromene | MFCD00369541 | 3H-Naphtho[2, 1-b]pyran, 3, 3-diphenyl- | D3197 | DTXSID0063365 | AS-60963 | 3, 3-diphenyl-[3H]-naph

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488194304
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194304
• Canonical Smiles: C1=CC=C(C=C1)C2(C=CC3=C(O2)C=CC4=CC=CC=C43)C5=CC=CC=C5
• IUPAC Name: 3,3-diphenylbenzo[f]chromene
• InChIKey: UBNNJVRNPJVYBU-UHFFFAOYSA-N
• INCHI: 1S/C25H18O/c1-3-10-20(11-4-1)25(21-12-5-2-6-13-21)18-17-23-22-14-8-7-9-19(22)15-16-24(23)26-25/h1-18H
• Isomeric SMILES: C1=CC=C(C=C1)C2(C=CC3=C(O2)C=CC4=CC=CC=C43)C5=CC=CC=C5
• Molecular Weight: 334.42
• Beilstein: 17(5)2,578
• Reaxy-Rn: 272051
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=272051&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Flavonoids
      • Subclass Flav-3-enes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Flavonoids
• Subclass: Flav-3-enes
• Intermediate Tree Nodes: Not available
• Direct Parent: Flav-3-enes
• Alternative Parents: Naphthopyrans Diphenylmethanes Naphthalenes 1-benzopyrans Alkyl aryl ethers Pyrans Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Flav-3-ene - Naphthopyran - Diphenylmethane - Benzopyran - Naphthalene - 1-benzopyran - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Pyran - Organoheterocyclic compound - Ether - Oxacycle - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as flav-3-enes. These are flavonoids with a structure based on the 2-phenylchromene skeleton, with a double bond between the C3 and C4 carbon atoms of the chromene moiety.
• 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): 160°C(lit.)
• Molecular Weight: 334.400 g/mol
• XLogP3: 6.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 334.136 Da
• Monoisotopic Mass: 334.136 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 478.000
• 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