8-bromo-6-chloro-2H-chromene-3-carbonitrile

• ChemBase ID: 812958
• Molecular Formular: C10H5BrClNO
• Molecular Mass: 270.5098
• Monoisotopic Mass: 268.92430347
• SMILES: c1(cc(c2OCC(=Cc2c1)C#N)Br)Cl
• Canonical SMILES: N#CC1=Cc2c(OC1)c(Br)cc(c2)Cl
• InChI: InChI=1S/C10H5BrClNO/c11-9-3-8(12)2-7-1-6(4-13)5-14-10(7)9/h1-3H,5H2
• InChIKey: GHFLRWHYKRVUGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-chloro-2H-chromene-3-carbonitrile
• IUPAC Traditional name: 8-bromo-6-chloro-2H-chromene-3-carbonitrile
• Synonyms: 8-BROMO-6-CHLORO-2H-CHROMENE-3-CARBONITRILE

Database IDs

• CAS Number: 885271-10-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2091842
• LogD (pH = 7.4): 3.2091842
• Log P: 3.2091842
• Molar Refractivity: 58.8005 cm^3
• Polarizability: 22.096394 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%