3-fluoro-4-(morpholin-4-yl)benzaldehyde

• ChemBase ID: 15993
• Molecular Formular: C11H12FNO2
• Molecular Mass: 209.2168832
• Monoisotopic Mass: 209.08520685
• SMILES: C(=O)c1cc(c(cc1)N1CCOCC1)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)N1CCOCC1
• InChI: InChI=1S/C11H12FNO2/c12-10-7-9(8-14)1-2-11(10)13-3-5-15-6-4-13/h1-2,7-8H,3-6H2
• InChIKey: RYBHUGMTHMMHKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(morpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 3-fluoro-4-(morpholin-4-yl)benzaldehyde
• Synonyms: 3-Fluoro-4-(N-morpholino)-benzaldehyde; 3-fluoro-4-(morpholin-4-yl)benzaldehyde

Database IDs

• CAS Number: 495404-90-5
• MDL Number: MFCD06656546
• PubChem SID: 160979300
• PubChem CID: 6486949

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7179935
• LogD (pH = 7.4): 1.7179935
• Log P: 1.7179935
• Molar Refractivity: 56.3615 cm^3
• Polarizability: 20.40142 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
• Hydrophobicity(logP): 1.545

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%