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

• ChemBase ID: 16004
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: C(=O)c1c(cc(cc1)Br)N1CCOCC1
• Canonical SMILES: O=Cc1ccc(cc1N1CCOCC1)Br
• InChI: InChI=1S/C11H12BrNO2/c12-10-2-1-9(8-14)11(7-10)13-3-5-15-6-4-13/h1-2,7-8H,3-6H2
• InChIKey: NHMBQHROXJDMPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(morpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 4-bromo-2-(morpholin-4-yl)benzaldehyde
• Synonyms: 4-Bromo-2-(N-morpholino)-benzaldehyde; 4-Bromo-2-(N-morpholino)benzaldehyde

Database IDs

• CAS Number: 736990-80-0
• MDL Number: MFCD06656558
• PubChem SID: 160979311
• PubChem CID: 28305837

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3440442
• LogD (pH = 7.4): 2.3440442
• Log P: 2.3440442
• Molar Refractivity: 63.7679 cm^3
• Polarizability: 23.537258 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: false

Product Information

• Purity: 97%; 98%