9,10-Dihydrobenzo[a]pyrene-7(8H)-one - ≥97% , CAS No.3331-46-2

CAS: 3331-46-2 Cat. No.: D169642 Molecular Weight: 270.32 Beilstein Registry Number: 1985270

GRADE & PURITY ≥97%

Synonyms

Benzo(a)pyren-7(8H)-one, 9,10-dihydro- | (3-Acetamidopropanoyl)-L-histidine | NCGC00260459-01 | 9,10-dihydrobenzo[a]pyrene-7[8h]-one | (2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-3,3-DIMETHYLBUTANOIC ACID | 9,10-dihydrobenzo[a]pyren-7(8h)one | 9,10-dihydrobenzo[a

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzo(a)pyren-7(8H)-one, 9, 10-dihydro- | (3-Acetamidopropanoyl)-L-histidine | NCGC00260459-01 | 9, 10-dihydrobenzo[a]pyrene-7[8h]-one | (2S)-2-([(BENZYLOXY)CARBONYL]AMINO)-3, 3-DIMETHYLBUTANOIC ACID | 9, 10-dihydrobenzo[a]pyren-7(8h)one | 9, 10-dihydrobenzo[a

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488186935
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186935
• Canonical Smiles: C1CC2=C(C=C3C=CC4=C5C3=C2C=CC5=CC=C4)C(=O)C1
• IUPAC Name: 9,10-dihydro-8H-benzo[a]pyren-7-one
• InChIKey: AIGDHFJPKNZUOR-UHFFFAOYSA-N
• INCHI: 1S/C20H14O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11H,2,5-6H2
• Isomeric SMILES: C1CC2=C(C=C3C=CC4=C5C3=C2C=CC5=CC=C4)C(=O)C1
• WGK Germany: 3
• Molecular Weight: 270.32
• Beilstein: 1985270
• Reaxy-Rn: 1985273
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1985273&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Pyrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Pyrenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrenes
• Alternative Parents: Phenanthrenes and derivatives Tetralins Naphthalenes Aryl alkyl ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Pyrene - Phenanthrene - Tetralin - Naphthalene - Aryl alkyl ketone - Aryl ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
• 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): 172-175 °C
• Molecular Weight: 270.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 270.104 Da
• Monoisotopic Mass: 270.104 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 441.000
• 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