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

• ChemBase ID: 42388
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1(c(ccc(c1)OC)OCC#N)C=O
• Canonical SMILES: N#CCOc1ccc(cc1C=O)OC
• InChI: InChI=1S/C10H9NO3/c1-13-9-2-3-10(14-5-4-11)8(6-9)7-12/h2-3,6-7H,5H2,1H3
• InChIKey: ALXDZWOFWIALGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02082011
• PubChem SID: 162047151
• PubChem CID: 3799557

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: 18.974966 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 69 °C; 68-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%