2-(4-methylphenoxy)pyridine-3-carbonyl chloride

• ChemBase ID: 79254
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: O(c1c(cccn1)C(=O)Cl)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Oc1ncccc1C(=O)Cl
• InChI: InChI=1S/C13H10ClNO2/c1-9-4-6-10(7-5-9)17-13-11(12(14)16)3-2-8-15-13/h2-8H,1H3
• InChIKey: CGQBNLMZQVRGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxy)pyridine-3-carbonyl chloride
• IUPAC Traditional name: 2-(4-methylphenoxy)pyridine-3-carbonyl chloride
• Synonyms: 2-(4-Methylphenoxy)pyridine-3-carbonyl chloride

Database IDs

• CAS Number: 175135-79-2
• MDL Number: MFCD00067838
• PubChem SID: 162044017
• PubChem CID: 2774899

CALCULATED PROPERTIES

• Log P: 3.554652
• Molar Refractivity: 66.6113 cm^3
• Polarizability: 25.282206 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5546474
• LogD (pH = 7.4): 3.554652

PROPERTIES

Safety Information

• Storage Warning: Corrosive