2-[3-(chloromethyl)phenoxy]-6-methylpyrazine

• ChemBase ID: 76047
• Molecular Formular: C12H11ClN2O
• Molecular Mass: 234.68154
• Monoisotopic Mass: 234.05599066
• SMILES: O(c1cc(ccc1)CCl)c1nc(cnc1)C
• Canonical SMILES: ClCc1cccc(c1)Oc1cncc(n1)C
• InChI: InChI=1S/C12H11ClN2O/c1-9-7-14-8-12(15-9)16-11-4-2-3-10(5-11)6-13/h2-5,7-8H,6H2,1H3
• InChIKey: IRGHRMVBHYHQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(chloromethyl)phenoxy]-6-methylpyrazine
• IUPAC Traditional name: 2-[3-(chloromethyl)phenoxy]-6-methylpyrazine
• Synonyms: 2-[3-(Chloromethyl)phenoxy]-6-methylpyrazine; 3-[(6-Methylpyrazin-2-yl)oxy]benzyl chloride 97%

Database IDs

• CAS Number: 912569-64-3
• MDL Number: MFCD09817527
• PubChem SID: 162040965
• PubChem CID: 24229684

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3512561
• LogD (pH = 7.4): 2.3512578
• Log P: 2.351258
• Molar Refractivity: 62.7569 cm^3
• Polarizability: 24.292559 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory