2-[4-(chloromethyl)phenyl]pyrimidine

• ChemBase ID: 75943
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: n1c(nccc1)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)c1ncccn1
• InChI: InChI=1S/C11H9ClN2/c12-8-9-2-4-10(5-3-9)11-13-6-1-7-14-11/h1-7H,8H2
• InChIKey: ZYZLFVLHAHBXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)phenyl]pyrimidine
• IUPAC Traditional name: 2-[4-(chloromethyl)phenyl]pyrimidine
• Synonyms: 2-[4-(chloromethyl)phenyl]pyrimidine; 4-(Pyrimidin-2-yl)benzyl chloride; 2-[4-(Chloromethyl)phenyl]pyrimidine 97%

Database IDs

• CAS Number: 898289-48-0
• MDL Number: MFCD09702381
• PubChem SID: 162040861
• PubChem CID: 24229560

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0167806
• LogD (pH = 7.4): 3.0168593
• Log P: 3.0168602
• Molar Refractivity: 68.0003 cm^3
• Polarizability: 22.46743 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-84.5°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%