5-(chloromethyl)-2-phenylpyrimidine

• ChemBase ID: 77498
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: n1c(ncc(c1)CCl)c1ccccc1
• Canonical SMILES: ClCc1cnc(nc1)c1ccccc1
• InChI: InChI=1S/C11H9ClN2/c12-6-9-7-13-11(14-8-9)10-4-2-1-3-5-10/h1-5,7-8H,6H2
• InChIKey: VJINEZQXTOUKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-2-phenylpyrimidine
• IUPAC Traditional name: 5-(chloromethyl)-2-phenylpyrimidine
• Synonyms: 5-(chloromethyl)-2-phenylpyrimidine; [5-(Chloromethyl)pyrimidin-2-yl]benzene; 5-(Chloromethyl)-2-phenylpyrimidine 97%

Database IDs

• CAS Number: 886531-63-1
• MDL Number: MFCD09879948
• PubChem SID: 162042370
• PubChem CID: 24229726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0168223
• LogD (pH = 7.4): 3.0168598
• Log P: 3.0168602
• Molar Refractivity: 68.0003 cm^3
• Polarizability: 22.468256 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96.5-98°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%; 98%