2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]ethyl (Z)-octadec-9-enoate

Base Information

• Chemical Name: 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]ethyl (Z)-octadec-9-enoate
• CAS No.: 130676-88-9
• Molecular Formula: C34H55 Cl2 N O4
• Molecular Weight: 612.7108
• DSSTox Substance ID: DTXSID701115758
• Mol file: 130676-88-9.mol

Synonyms:chlorambucil-oleic acid conjugate;COAC

Chemical Property of 2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]ethyl (Z)-octadec-9-enoate

Chemical Property:

• Vapor Pressure: 5.36E-18mmHg at 25°C
• Boiling Point: 673.5°Cat760mmHg
• Flash Point: 361.1°C
• PSA: 55.84000
• Density: 1.056g/cm³
• LogP: 9.41720
• XLogP3: 11
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 29
• Exact Mass: 611.3508146
• Heavy Atom Count: 41
• Complexity: 647

Purity/Quality:

98.5% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC=CCCCCCCCC(=O)OCCOC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl
• Isomeric SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCC1=CC=C(C=C1)N(CCCl)CCCl