2-fluoro-3-(4-methoxyphenyl)-3-oxopropanenitrile

• ChemBase ID: 54722
• Molecular Formular: C10H8FNO2
• Molecular Mass: 193.1744232
• Monoisotopic Mass: 193.05390672
• SMILES: C(=O)(C(C#N)F)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)C(C#N)F
• InChI: InChI=1S/C10H8FNO2/c1-14-8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9H,1H3
• InChIKey: VOQAUBMZINIKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(4-methoxyphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 2-fluoro-3-(4-methoxyphenyl)-3-oxopropanenitrile
• Synonyms: 2-Fluoro-3-(4-methoxyphenyl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD18252980
• PubChem SID: 162059485
• PubChem CID: 46910468

CALCULATED PROPERTIES

• Acid pKa: 14.123737
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4993327
• LogD (pH = 7.4): 1.4993327
• Log P: 1.4993327
• Molar Refractivity: 47.8935 cm^3
• Polarizability: 18.028704 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81 °C; 79-81°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%