1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene

• ChemBase ID: 866344
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: O=C=Nc1ccc(cc1C)c1ccc(c(c1)C)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1C)c1ccc(c(c1)C)N=C=O
• InChI: InChI=1S/C16H12N2O2/c1-11-7-13(3-5-15(11)17-9-19)14-4-6-16(18-10-20)12(2)8-14/h3-8H,1-2H3
• InChIKey: ICLCCFKUSALICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
• IUPAC Traditional name: 1-isocyanato-4-(4-isocyanato-3-methylphenyl)-2-methylbenzene
• Synonyms: Bitolylene Diisocyanate(TODI); 二甲基联苯二异氰酸酯

Database IDs

• CAS Number: 91-97-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4664254
• LogD (pH = 7.4): 4.4664254
• Log P: 4.4664254
• Molar Refractivity: 79.4206 cm^3
• Polarizability: 29.418575 Å^3
• Polar Surface Area: 58.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true