6-fluoro-4-oxo-4H-chromene-3-carbonitrile

• ChemBase ID: 99058
• Molecular Formular: C10H4FNO2
• Molecular Mass: 189.1426632
• Monoisotopic Mass: 189.02260659
• SMILES: o1cc(c(=O)c2c1ccc(c2)F)C#N
• Canonical SMILES: N#Cc1coc2c(c1=O)cc(cc2)F
• InChI: InChI=1S/C10H4FNO2/c11-7-1-2-9-8(3-7)10(13)6(4-12)5-14-9/h1-3,5H
• InChIKey: FUKHLJHJAQNLJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-oxo-4H-chromene-3-carbonitrile
• IUPAC Traditional name: 6-fluoro-4-oxochromene-3-carbonitrile
• Synonyms: 3-Cyano-6-fluorochromone; 6-Fluorochromone-3-carbonitrile; 6-氟色酮-3-腈

Database IDs

• CAS Number: 227202-21-3
• MDL Number: MFCD03094001
• PubChem SID: 162085355; 24878698
• PubChem CID: 2778527

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6240411
• LogD (pH = 7.4): 1.6240411
• Log P: 1.6240411
• Molar Refractivity: 46.5581 cm^3
• Polarizability: 17.04374 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H4FNO2

DETAILS

Sigma Aldrich - 543632

Packaging
1 g in glass bottle