4-tert-butyl-2-chloropyridine

• ChemBase ID: 802837
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: n1c(cc(cc1)C(C)(C)C)Cl
• Canonical SMILES: Clc1nccc(c1)C(C)(C)C
• InChI: InChI=1S/C9H12ClN/c1-9(2,3)7-4-5-11-8(10)6-7/h4-6H,1-3H3
• InChIKey: UGGNULHQVUWRGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-chloropyridine
• IUPAC Traditional name: 4-tert-butyl-2-chloropyridine
• Synonyms: 4-TERT-BUTYL-2-CHLOROPYRIDINE

Database IDs

• CAS Number: 81167-60-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1247919
• LogD (pH = 7.4): 3.1248507
• Log P: 3.1248515
• Molar Refractivity: 48.4331 cm^3
• Polarizability: 18.63984 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%