Xantocillin

Base Information

• Chemical Name: Xantocillin
• CAS No.: 11042-38-9
• Molecular Formula: C₁₈H₁₂N₂O₂
• Molecular Weight: 288.3001
• European Community (EC) Number: 234-271-3
• NSC Number: 227183,179485
• UNII: 06Z55VZ40D
• DSSTox Substance ID: DTXSID801018149
• Nikkaji Number: J7.434I
• Wikipedia: Xantocillin
• NCI Thesaurus Code: C171040,C66660
• ChEMBL ID: CHEMBL1977264
• Mol file: 11042-38-9.mol

Synonyms:1,4-di-(p-hydroxyphenyl)-2,3-diisonitrilobuta-1,3-diene;xanthocillin X;xantocillin

Chemical Property of Xantocillin

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• Density: g/cm³
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 288.089877630
• Heavy Atom Count: 22
• Complexity: 480

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [C-]#[N+]C(=CC1=CC=C(C=C1)O)C(=CC2=CC=C(C=C2)O)[N+]#[C-]
• Isomeric SMILES: [C-]#[N+]/C(=C\C1=CC=C(C=C1)O)/C(=C/C2=CC=C(C=C2)O)/[N+]#[C-]

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