4-Cresolylcobamide

Base Information

• Chemical Name: 4-Cresolylcobamide
• CAS No.: 119637-75-1
• Molecular Formula: C62H86 Co N13 O15 P
• Molecular Weight: 1343.331301
• Mol file: 119637-75-1.mol

Synonyms:4-cresolylcobamide;p-CSCB

Chemical Property of 4-Cresolylcobamide

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 506.10000
• Density: g/cm³
• LogP: 9.09456
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 23
• Rotatable Bond Count: 28
• Exact Mass: 1342.543590
• Heavy Atom Count: 92
• Complexity: 2960

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)OC2C(C(C(O2)CO)OP(=O)([O-])OC(C)CNC(=O)CCC3(C(C4C5C(C(C(=N5)C(=C6C(C(C(=N6)C=C7C(C(C(=N7)C(=C3[N-]4)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N)CC(=O)N)C)O.[C-]#N.[C-]#N.[Co+3]
• Isomeric SMILES: CC1=CC=C(C=C1)OC2C(C(C(O2)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\3(C(C4C5C(C(C(=N5)/C(=C\6/C(C(C(=N6)/C=C\7/C(C(C(=N7)/C(=C3\[N-]4)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CCC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)CC(=O)N)C)O.[C-]#N.[C-]#N.[Co+3]