2-[3-(chloromethyl)phenyl]pyrimidine

• ChemBase ID: 75883
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: ClCc1cc(ccc1)c1ncccn1
• Canonical SMILES: ClCc1cccc(c1)c1ncccn1
• InChI: InChI=1S/C11H9ClN2/c12-8-9-3-1-4-10(7-9)11-13-5-2-6-14-11/h1-7H,8H2
• InChIKey: AUWJTKGKFPDHDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(chloromethyl)phenyl]pyrimidine
• IUPAC Traditional name: 2-[3-(chloromethyl)phenyl]pyrimidine
• Synonyms: 2-[3-(chloromethyl)phenyl]pyrimidine; 2-[3-(Chloromethyl)phenyl]pyrimidine; 3-(Pyrimidin-2-yl)benzyl chloride 97%

Database IDs

• CAS Number: 898289-51-5
• MDL Number: MFCD09064978
• PubChem SID: 162040801
• PubChem CID: 24229567

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.016783
• LogD (pH = 7.4): 3.0168593
• Log P: 3.0168602
• Molar Refractivity: 68.0003 cm^3
• Polarizability: 22.467705 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%