4-(5-formyl-2-methoxyphenoxy)butanenitrile

• ChemBase ID: 266159
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: N#CCCCOc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1OCCCC#N)C=O
• InChI: InChI=1S/C12H13NO3/c1-15-11-5-4-10(9-14)8-12(11)16-7-3-2-6-13/h4-5,8-9H,2-3,7H2,1H3
• InChIKey: FJHRBOQTQGXTGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-formyl-2-methoxyphenoxy)butanenitrile
• IUPAC Traditional name: 4-(5-formyl-2-methoxyphenoxy)butanenitrile
• Synonyms: 4-(5-formyl-2-methoxyphenoxy)butanenitrile

Database IDs

• MDL Number: MFCD09947988
• PubChem SID: 164322069
• PubChem CID: 24708377

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4320117
• LogD (pH = 7.4): 1.4320117
• Log P: 1.4320117
• Molar Refractivity: 60.0867 cm^3
• Polarizability: 22.64182 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 1.267

Product Information

• Purity: 95%