5-formyl-2-methoxybenzonitrile

• ChemBase ID: 279499
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: c1(C#N)c(ccc(c1)C=O)OC
• Canonical SMILES: N#Cc1cc(C=O)ccc1OC
• InChI: InChI=1S/C9H7NO2/c1-12-9-3-2-7(6-11)4-8(9)5-10/h2-4,6H,1H3
• InChIKey: DNIULCZQFGZTRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-methoxybenzonitrile
• IUPAC Traditional name: 5-formyl-2-methoxybenzonitrile
• Synonyms: 5-formyl-2-methoxybenzonitrile

Database IDs

• MDL Number: MFCD18394185
• PubChem SID: 164335409
• PubChem CID: 22620785

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.384173
• LogD (pH = 7.4): 1.384173
• Log P: 1.384173
• Molar Refractivity: 44.8268 cm^3
• Polarizability: 16.57748 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.385

Product Information

• Purity: 95%