2-(4-chlorophenoxy)pyridine-3-carbaldehyde

• ChemBase ID: 41048
• Molecular Formular: C12H8ClNO2
• Molecular Mass: 233.65042
• Monoisotopic Mass: 233.02435618
• SMILES: c1(c(C=O)cccn1)Oc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1cccnc1Oc1ccc(cc1)Cl
• InChI: InChI=1S/C12H8ClNO2/c13-10-3-5-11(6-4-10)16-12-9(8-15)2-1-7-14-12/h1-8H
• InChIKey: CQXMTALCLMFFTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenoxy)pyridine-3-carbaldehyde
• IUPAC Traditional name: 2-(4-chlorophenoxy)pyridine-3-carbaldehyde
• Synonyms: 2-(4-Chlorophenoxy)pyridine-3-carboxaldehyde; 2-(4-Chlorophenoxy)nicotinaldehyde

Database IDs

• MDL Number: MFCD00794360
• PubChem SID: 162045811
• PubChem CID: 3485254

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1668534
• LogD (pH = 7.4): 3.1668649
• Log P: 3.166865
• Molar Refractivity: 61.8442 cm^3
• Polarizability: 23.529549 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92 °C; 90-92°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%