2-tert-butyl-4-(chloromethyl)pyridine

• ChemBase ID: 801439
• Molecular Formular: C10H14ClN
• Molecular Mass: 183.67786
• Monoisotopic Mass: 183.08147713
• SMILES: n1c(cc(cc1)CCl)C(C)(C)C
• Canonical SMILES: ClCc1ccnc(c1)C(C)(C)C
• InChI: InChI=1S/C10H14ClN/c1-10(2,3)9-6-8(7-11)4-5-12-9/h4-6H,7H2,1-3H3
• InChIKey: HEEUSCPWAZSGBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-4-(chloromethyl)pyridine
• IUPAC Traditional name: 2-tert-butyl-4-(chloromethyl)pyridine
• Synonyms: 2-TERT-BUTYL-4-(CHLOROMETHYL)PYRIDINE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1041162
• LogD (pH = 7.4): 3.271072
• Log P: 3.2737222
• Molar Refractivity: 52.0619 cm^3
• Polarizability: 20.368124 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%