5-formyl-2-(morpholin-4-yl)benzonitrile

• ChemBase ID: 54653
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(N2CCOCC2)ccc(c1)C=O)C#N
• Canonical SMILES: N#Cc1cc(C=O)ccc1N1CCOCC1
• InChI: InChI=1S/C12H12N2O2/c13-8-11-7-10(9-15)1-2-12(11)14-3-5-16-6-4-14/h1-2,7,9H,3-6H2
• InChIKey: JVUYOFXNCCQJIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-formyl-2-(morpholin-4-yl)benzonitrile
• IUPAC Traditional name: 5-formyl-2-(morpholin-4-yl)benzonitrile
• Synonyms: 5-Formyl-2-(morpholin-4-yl)benzonitrile; 3-Cyano-4-(morpholin-4-yl)benzaldehyde; 4-(2-Cyano-4-formylphenyl)morpholine; 5-Formyl-2-(morpholin-4-yl)benzonitrile 95+%

Database IDs

• MDL Number: MFCD18651781
• PubChem SID: 162059416
• PubChem CID: 53396410

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4313878
• LogD (pH = 7.4): 1.4313878
• Log P: 1.4313878
• Molar Refractivity: 61.8667 cm^3
• Polarizability: 22.53043 Å^3
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89 °C; 87-89°C

Safety Information

• Storage Warning: Harmful/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%