6-phenoxypyridine-3-carbaldehyde

• ChemBase ID: 39889
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: n1c(Oc2ccccc2)ccc(c1)C=O
• Canonical SMILES: O=Cc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-9-10-6-7-12(13-8-10)15-11-4-2-1-3-5-11/h1-9H
• InChIKey: SOPOQXNWJNVZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 6-phenoxypyridine-3-carbaldehyde
• Synonyms: 6-Phenoxynicotinaldehyde; 6-Phenoxypyridine-3-carboxaldehyde; 5-Formyl-2-phenoxypyridine

Database IDs

• CAS Number: 173282-69-4
• MDL Number: MFCD02681950
• PubChem SID: 161003196
• PubChem CID: 2776500

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5628147
• LogD (pH = 7.4): 2.5628204
• Log P: 2.5628204
• Molar Refractivity: 57.0394 cm^3
• Polarizability: 21.653793 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-103°C; 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%; 97%