6-bromo-2H-chromene

• ChemBase ID: 802916
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: c1(ccc2OCC=Cc2c1)Br
• Canonical SMILES: Brc1ccc2c(c1)C=CCO2
• InChI: InChI=1S/C9H7BrO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-4,6H,5H2
• InChIKey: YTNWANXDKHOVBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 18385-87-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.94547
• LogD (pH = 7.4): 2.94547
• Log P: 2.94547
• Molar Refractivity: 49.0172 cm^3
• Polarizability: 18.394844 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%