(3Z)-3-(12H-[1]benzofuro[3,2-c][1]benzoxepin-6-ylidene)-N,N-dimethylpropan-1-amine

Base Information

• Chemical Name: (3Z)-3-(12H-[1]benzofuro[3,2-c][1]benzoxepin-6-ylidene)-N,N-dimethylpropan-1-amine
• CAS No.: 26020-55-3
• Molecular Formula: C21H21 N O2
• Molecular Weight: 186.11894
• European Community (EC) Number: 247-411-3
• Wikipedia: Oxetorone
• Wikidata: Q3359164
• NCI Thesaurus Code: C84037
• Mol file: 26020-55-3.mol

Synonyms:6-(3-dimethylamino-1-propylidene) benzofuro(2,3-e)-12H-benzo(b)oxepine fumarate;Nocertone;oxetorone;oxetorone fumarate;oxetorone fumarate, (E)-isomer

Chemical Property of (3Z)-3-(12H-[1]benzofuro[3,2-c][1]benzoxepin-6-ylidene)-N,N-dimethylpropan-1-amine

Chemical Property:

• Vapor Pressure: 9.64E-09mmHg at 25°C
• Boiling Point: 462.7°C at 760 mmHg
• Flash Point: 233.6°C
• PSA: 25.61000
• Density: 1.201g/cm³
• LogP: 4.70860
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 319.157228913
• Heavy Atom Count: 24
• Complexity: 461

Purity/Quality:

99%, ^*data from raw suppliers

OXETORONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN(C)CCC=C1C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34
• Isomeric SMILES: CN(C)CC/C=C\1/C2=CC=CC=C2OCC3=C1OC4=CC=CC=C34