2-(4-formyl-2-methoxyphenoxy)acetonitrile

• ChemBase ID: 231196
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N#CCOc1c(cc(C=O)cc1)OC
• Canonical SMILES: N#CCOc1ccc(cc1OC)C=O
• InChI: InChI=1S/C10H9NO3/c1-13-10-6-8(7-12)2-3-9(10)14-5-4-11/h2-3,6-7H,5H2,1H3
• InChIKey: QJUGKRVLMXDQKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formyl-2-methoxyphenoxy)acetonitrile
• IUPAC Traditional name: 2-(4-formyl-2-methoxyphenoxy)acetonitrile
• Synonyms: (4-Formyl-2-methoxy-phenoxy)-acetonitrile

Database IDs

• CAS Number: 342592-62-5
• MDL Number: MFCD01038240
• PubChem SID: 164287106
• PubChem CID: 1650506

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9063378
• LogD (pH = 7.4): 0.9063378
• Log P: 0.9063378
• Molar Refractivity: 50.6323 cm^3
• Polarizability: 18.97485 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.434

Product Information

• Purity: 95%