4-chloro-6-fluoro-2H-chromene-3-carbonitrile

• ChemBase ID: 94379
• Molecular Formular: C10H5ClFNO
• Molecular Mass: 209.6042032
• Monoisotopic Mass: 209.00436969
• SMILES: O1c2ccc(cc2C(=C(C1)C#N)Cl)F
• Canonical SMILES: Fc1cc2C(=C(COc2cc1)C#N)Cl
• InChI: InChI=1S/C10H5ClFNO/c11-10-6(4-13)5-14-9-2-1-7(12)3-8(9)10/h1-3H,5H2
• InChIKey: LTQZKNVFNOGFJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 4-chloro-6-fluoro-2H-chromene-3-carbonitrile
• Synonyms: 4-Chloro-3-cyano-6-fluoro-2H-benzopyran 97%

Database IDs

• CAS Number: 175205-57-9
• MDL Number: MFCD00084940
• PubChem SID: 162081033
• PubChem CID: 2736477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.133152
• LogD (pH = 7.4): 2.133152
• Log P: 2.133152
• Molar Refractivity: 51.3055 cm^3
• Polarizability: 18.897116 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-101°C

Safety Information

• Storage Warning: Irritant