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

• ChemBase ID: 813526
• Molecular Formular: C10H6BrNO
• Molecular Mass: 236.06474
• Monoisotopic Mass: 234.96327582
• SMILES: c1(ccc2OCC(=Cc2c1)C#N)Br
• Canonical SMILES: Brc1cc2C=C(COc2cc1)C#N
• InChI: InChI=1S/C10H6BrNO/c11-9-1-2-10-8(4-9)3-7(5-12)6-13-10/h1-4H,6H2
• InChIKey: SIAGUJHXCCKDQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57543-68-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6051395
• LogD (pH = 7.4): 2.6051395
• Log P: 2.6051395
• Molar Refractivity: 53.9957 cm^3
• Polarizability: 20.124763 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%