2-(2-formyl-6-methoxyphenoxy)acetonitrile

• ChemBase ID: 42393
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c1c(c(c(cc1)C=O)OCC#N)OC
• Canonical SMILES: N#CCOc1c(OC)cccc1C=O
• InChI: InChI=1S/C10H9NO3/c1-13-9-4-2-3-8(7-12)10(9)14-6-5-11/h2-4,7H,6H2,1H3
• InChIKey: KQMURQGQILYHJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formyl-6-methoxyphenoxy)acetonitrile
• IUPAC Traditional name: 2-(2-formyl-6-methoxyphenoxy)acetonitrile
• Synonyms: 2-(2-Formyl-6-methoxyphenoxy)acetonitrile

Database IDs

• MDL Number: MFCD02082429
• PubChem SID: 162047156
• PubChem CID: 2764396

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: 18.977291 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 115 °C; 114-115°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%