2-benzyl-4-chloropyrimidine

• ChemBase ID: 246299
• Molecular Formular: C11H9ClN2
• Molecular Mass: 204.65556
• Monoisotopic Mass: 204.04542598
• SMILES: n1c(nccc1Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccnc(n1)Cc1ccccc1
• InChI: InChI=1S/C11H9ClN2/c12-10-6-7-13-11(14-10)8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: RGYMOJIISPSRGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-4-chloropyrimidine
• IUPAC Traditional name: 2-benzyl-4-chloropyrimidine
• Synonyms: 2-benzyl-4-chloropyrimidine

Database IDs

• MDL Number: MFCD12107727
• PubChem SID: 164302209
• PubChem CID: 43654672

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.218372
• LogD (pH = 7.4): 3.2184272
• Log P: 3.218428
• Molar Refractivity: 57.9347 cm^3
• Polarizability: 21.824429 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.506

Product Information

• Purity: 95%