7-bromo-2H-chromene

• ChemBase ID: 796072
• Molecular Formular: C9H7BrO
• Molecular Mass: 211.05528
• Monoisotopic Mass: 209.96802684
• SMILES: c1c(cc2OCC=Cc2c1)Br
• Canonical SMILES: Brc1ccc2c(c1)OCC=C2
• InChI: InChI=1S/C9H7BrO/c10-8-4-3-7-2-1-5-11-9(7)6-8/h1-4,6H,5H2
• InChIKey: MNJLDIKNZUZLEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2H-chromene
• IUPAC Traditional name: 7-bromo-2H-chromene
• Synonyms: 7-bromo-2H-chromene

Database IDs

• CAS Number: 18385-92-7

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: 18.394957 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%