2-methyl-4-(morpholin-4-yl)benzaldehyde

• ChemBase ID: 30394
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(c2cc(c(cc2)C=O)C)CCOCC1
• Canonical SMILES: O=Cc1ccc(cc1C)N1CCOCC1
• InChI: InChI=1S/C12H15NO2/c1-10-8-12(3-2-11(10)9-14)13-4-6-15-7-5-13/h2-3,8-9H,4-7H2,1H3
• InChIKey: OROMOWYDPKSFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(morpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 2-methyl-4-(morpholin-4-yl)benzaldehyde
• Synonyms: 2-Methyl-4-morpholin-4-yl-benzaldehyde

Database IDs

• CAS Number: 736991-00-7
• MDL Number: MFCD06589789
• PubChem SID: 160993701
• PubChem CID: 3152522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.088711
• LogD (pH = 7.4): 2.088713
• Log P: 2.088713
• Molar Refractivity: 61.1863 cm^3
• Polarizability: 22.453629 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false