IR 813 (perchlorate)

Base Information

• Chemical Name: IR 813 (perchlorate)
• CAS No.: 201024-57-9
• Molecular Formula: C40H40ClN2^.ClO4
• Molecular Weight: 683.66
• European Community (EC) Number: 626-330-0
• Mol file: 201024-57-9.mol

Synonyms:IR 813 (perchlorate);201024-57-9;HY-D1535;CS-0542049;2-[2-[2-Chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benzo[e]-indol-2-ylidene)-ethylidene]-1-cyclohexen-1-yl]-ethenyl]-1,1,3-trimethyl-1H-benzo[e]indolium perchlorate

Chemical Property of IR 813 (perchlorate)

Chemical Property:

• Melting Point: 238-242 °C(lit.)
• PSA: 80.52000
• LogP: 9.55480
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 682.2365131
• Heavy Atom Count: 48
• Complexity: 1260

Purity/Quality:

98%,99%, ^*data from raw suppliers

IR-813perchlorate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)C=CC4=C(C(=CC=C5C(C6=C(N5C)C=CC7=CC=CC=C76)(C)C)CCC4)Cl)C.[O-]Cl(=O)(=O)=O
• Isomeric SMILES: CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)C)/C=C/C4=C(/C(=C/C=C\5/C(C6=C(N5C)C=CC7=CC=CC=C76)(C)C)/CCC4)Cl)C.[O-]Cl(=O)(=O)=O
• Uses: IR-813 perchlorate is a solvent soluble, laser and near-IR dye.