6,8-dichloro-2H-chromene-3-carbonitrile

• ChemBase ID: 812953
• Molecular Formular: C10H5Cl2NO
• Molecular Mass: 226.0588
• Monoisotopic Mass: 224.97481915
• SMILES: c1(cc(c2OCC(=Cc2c1)C#N)Cl)Cl
• Canonical SMILES: N#CC1=Cc2c(OC1)c(Cl)cc(c2)Cl
• InChI: InChI=1S/C10H5Cl2NO/c11-8-2-7-1-6(4-13)5-14-10(7)9(12)3-8/h1-3H,5H2
• InChIKey: BDPSIHZVSJWBBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 6,8-dichloro-2H-chromene-3-carbonitrile
• Synonyms: 6,8-DICHLORO-2H-CHROMENE-3-CARBONITRILE

Database IDs

• CAS Number: 83823-56-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0444763
• LogD (pH = 7.4): 3.0444763
• Log P: 3.0444763
• Molar Refractivity: 55.9825 cm^3
• Polarizability: 21.123915 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%