3-(morpholin-4-ylmethyl)benzaldehyde

• ChemBase ID: 30895
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(Cc2cc(C=O)ccc2)CCOCC1
• Canonical SMILES: O=Cc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C12H15NO2/c14-10-12-3-1-2-11(8-12)9-13-4-6-15-7-5-13/h1-3,8,10H,4-7,9H2
• InChIKey: KMYNYFKOOXFQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-ylmethyl)benzaldehyde
• IUPAC Traditional name: 3-(morpholin-4-ylmethyl)benzaldehyde
• Synonyms: 3-(morpholin-4-ylmethyl)benzaldehyde; 3-(morpholinomethyl)benzaldehyde; 3-Morpholin-4-ylmethyl-benzaldehyde; 3-(Morpholin-4-ylmethyl)benzaldehyde 95+%

Database IDs

• CAS Number: 446866-83-7
• MDL Number: MFCD07782413
• PubChem SID: 160994202
• PubChem CID: 7164603

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.87824184
• LogD (pH = 7.4): 1.3957522
• Log P: 1.4086444
• Molar Refractivity: 60.2592 cm^3
• Polarizability: 22.913801 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-64°C

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%