2-(3-isocyanatophenyl)pyrimidine

• ChemBase ID: 75907
• Molecular Formular: C11H7N3O
• Molecular Mass: 197.19278
• Monoisotopic Mass: 197.05891186
• SMILES: n1c(nccc1)c1cc(ccc1)N=C=O
• Canonical SMILES: O=C=Nc1cccc(c1)c1ncccn1
• InChI: InChI=1S/C11H7N3O/c15-8-14-10-4-1-3-9(7-10)11-12-5-2-6-13-11/h1-7H
• InChIKey: VGMYIDBUDGAIPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-isocyanatophenyl)pyrimidine
• IUPAC Traditional name: 2-(3-isocyanatophenyl)pyrimidine
• Synonyms: 2-(3-Isocyanatophenyl)pyrimidine; 3-Pyrimidin-2-ylphenyl isocyanate

Database IDs

• CAS Number: 898289-49-1
• MDL Number: MFCD09702383
• PubChem SID: 162040825
• PubChem CID: 24229564

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2199323
• LogD (pH = 7.4): 2.2199945
• Log P: 2.2199955
• Molar Refractivity: 67.2054 cm^3
• Polarizability: 21.118666 Å^3
• Polar Surface Area: 55.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-47°C

Safety Information

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