trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydro-3-nitrobenzo(a)pyrene

Base Information

• Chemical Name: trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydro-3-nitrobenzo(a)pyrene
• CAS No.: 149559-16-0
• Molecular Formula: C20H13 N O5
• Molecular Weight: 347.34
• DSSTox Substance ID: DTXSID50933672
• Nikkaji Number: J557.646F
• Wikidata: Q82909506
• Mol file: 149559-16-0.mol

Synonyms:3-nitrobenzo(a)pyrene-7,8-diol-9,10-epoxide;3-nitrobenzo(a)pyrene-trans-7,8-diol-anti-9,10-epoxide;NBPDE

Chemical Property of trans-7,8-Dihydroxy-anti-9,10-epoxy-7,8,9,10-tetrahydro-3-nitrobenzo(a)pyrene

Chemical Property:

• Vapor Pressure: 3.15E-18mmHg at 25°C
• Boiling Point: 658.3°C at 760 mmHg
• Flash Point: 351.9°C
• Density: 1.699g/cm³
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 347.07937252
• Heavy Atom Count: 26
• Complexity: 622

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C3C(=CC4=C2C5C(O5)C(C4O)O)C=CC6=C(C=CC1=C63)[N+](=O)[O-]
• Isomeric SMILES: C1=CC2=C3C(=CC4=C2[C@@H]5[C@@H](O5)[C@H]([C@@H]4O)O)C=CC6=C(C=CC1=C63)[N+](=O)[O-]