3-(morpholin-4-yl)benzaldehyde

• ChemBase ID: 92809
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(c2cccc(c2)C=O)CCOCC1
• Canonical SMILES: O=Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C11H13NO2/c13-9-10-2-1-3-11(8-10)12-4-6-14-7-5-12/h1-3,8-9H,4-7H2
• InChIKey: LQORKFSMUOSSQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 3-(morpholin-4-yl)benzaldehyde
• Synonyms: 3-morpholinobenzaldehyde; 4-(3-Formylphenyl)morpholine; 3-(Morpholin-4-yl)benzaldehyde

Database IDs

• CAS Number: 446866-87-1
• MDL Number: MFCD07772811
• PubChem SID: 162079507
• PubChem CID: 7164584

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5752882
• LogD (pH = 7.4): 1.5752915
• Log P: 1.5752915
• Molar Refractivity: 56.1451 cm^3
• Polarizability: 20.690165 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-70°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Store under Argon

Product Information

• Purity: 97%