2-(4-isocyanatophenyl)pyrimidine

• ChemBase ID: 75940
• Molecular Formular: C11H7N3O
• Molecular Mass: 197.19278
• Monoisotopic Mass: 197.05891186
• SMILES: n1c(nccc1)c1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)c1ncccn1
• InChI: InChI=1S/C11H7N3O/c15-8-14-10-4-2-9(3-5-10)11-12-6-1-7-13-11/h1-7H
• InChIKey: VGGNOZLRRMBBQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-isocyanatophenyl)pyrimidine
• IUPAC Traditional name: 2-(4-isocyanatophenyl)pyrimidine
• Synonyms: 2-(4-isocyanatophenyl)pyrimidine; 2-(4-Isocyanatophenyl)pyrimidine; 4-(Pyrimidin-2-yl)phenyl isocyanate

Database IDs

• CAS Number: 216059-84-6
• MDL Number: MFCD09702380
• PubChem SID: 162040858
• PubChem CID: 24229558

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.219924
• LogD (pH = 7.4): 2.2199945
• Log P: 2.2199955
• Molar Refractivity: 67.2054 cm^3
• Polarizability: 21.118202 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85.5-87.5°C

Safety Information

• Storage Warning: Harmful/Corrosive/Lachrymatory/Moisture Sensitive/Keep Cold

Product Information

• Purity: 90%