2-(chloromethyl)-4-phenylpyrimidine

• ChemBase ID: 801986
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: c1c(nc(nc1)CCl)c1ccccc1
• Canonical SMILES: ClCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C11H9ClN2/c12-8-11-13-7-6-10(14-11)9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: NVDNLIQAZZNRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-4-phenylpyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-4-phenylpyrimidine
• Synonyms: 2-(CHLOROMETHYL)-4-PHENYLPYRIMIDINE

Database IDs

• CAS Number: 87273-19-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1759515
• LogD (pH = 7.4): 3.1759706
• Log P: 3.1759708
• Molar Refractivity: 56.8641 cm^3
• Polarizability: 23.15802 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%