6-fluoro-4-methyl-2-oxo-2H-chromene-3-carbonitrile

• ChemBase ID: 99067
• Molecular Formular: C11H6FNO2
• Molecular Mass: 203.1692432
• Monoisotopic Mass: 203.03825666
• SMILES: o1c(=O)c(c(c2c1ccc(c2)F)C)C#N
• Canonical SMILES: Cc1c(C#N)c(=O)oc2c1cc(F)cc2
• InChI: InChI=1S/C11H6FNO2/c1-6-8-4-7(12)2-3-10(8)15-11(14)9(6)5-13/h2-4H,1H3
• InChIKey: PVZRETKTYNNESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-4-methyl-2-oxo-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 6-fluoro-4-methyl-2-oxochromene-3-carbonitrile
• Synonyms: 3-Cyano-6-fluoro-4-methylcoumarin; 6-Fluoro-4-methylcoumarin-3-carbonitrile; 6-氟-4-甲基香豆素-3-甲腈

Database IDs

• CAS Number: 288399-90-6
• MDL Number: MFCD03094005
• PubChem SID: 24878705; 162085364
• PubChem CID: 2778537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.037315
• LogD (pH = 7.4): 2.037315
• Log P: 2.037315
• Molar Refractivity: 51.1006 cm^3
• Polarizability: 18.94756 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168 °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): C11H6FNO2

DETAILS

Sigma Aldrich - 543713

Packaging
1 g in glass bottle