4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;N,N-diethylethanamine

Base Information

• Chemical Name: 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;N,N-diethylethanamine
• CAS No.: 92771-38-5
• Molecular Formula: C33H45Cl2N3O8S2
• Molecular Weight: 746.76
• Mol file: 92771-38-5.mol

Synonyms:

Chemical Property of 4-[5-chloro-2-[2-[[5-chloro-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate;N,N-diethylethanamine

Chemical Property:

• Melting Point: 37-39°C
• Refractive Index: 1.6020 (estimate)
• Boiling Point: 245.3°Cat760mmHg
• Flash Point: 102.1°C
• PSA: 166.66000
• Density: 2.089g/cm³
• LogP: 8.63310
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 15
• Exact Mass: 745.2025131
• Heavy Atom Count: 48
• Complexity: 1170

Purity/Quality:

98%min ^*data from raw suppliers

5-CHLORO-2-(2-[(5-CHLORO-3-(4-SULFOBUTYL)-2(3H)-BENZOXAZOLYLIDENE)METHYL]-1-BUTENYL)-3-(4-SULFOBUTYL)-BENZOXAZOLIUM HYDROXIDE, INNER SALT TRIETHYLAMIN E SALT 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)Cl)CCCCS(=O)(=O)O)C=C3N(C4=C(O3)C=CC(=C4)Cl)CCCCS(=O)(=O)[O-].CCN(CC)CC