3-fluoro-2-(morpholin-4-yl)benzaldehyde

• ChemBase ID: 16001
• Molecular Formular: C11H12FNO2
• Molecular Mass: 209.2168832
• Monoisotopic Mass: 209.08520685
• SMILES: C(=O)c1c(c(ccc1)F)N1CCOCC1
• Canonical SMILES: O=Cc1cccc(c1N1CCOCC1)F
• InChI: InChI=1S/C11H12FNO2/c12-10-3-1-2-9(8-14)11(10)13-4-6-15-7-5-13/h1-3,8H,4-7H2
• InChIKey: PHFOFAFGLSWNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-(morpholin-4-yl)benzaldehyde
• IUPAC Traditional name: 3-fluoro-2-(morpholin-4-yl)benzaldehyde
• Synonyms: 3-Fluoro-2-(N-morpholino)-benzaldehyde

Database IDs

• CAS Number: 736991-35-8
• MDL Number: MFCD06656554
• PubChem SID: 160979308
• PubChem CID: 26188751

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: 20.403152 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

Product Information

• Purity: 98%