6-bromo-3,4-dihydro-1H-2-benzopyran

• ChemBase ID: 287850
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: Brc1cc2c(COCC2)cc1
• Canonical SMILES: Brc1ccc2c(c1)CCOC2
• InChI: InChI=1S/C9H9BrO/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-2,5H,3-4,6H2
• InChIKey: LHXQWWFCWFMCHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-1H-2-benzopyran
• IUPAC Traditional name: 6-bromo-3,4-dihydro-1H-2-benzopyran
• Synonyms: 6-Bromoisochroman

Database IDs

• CAS Number: 182949-90-2
• PubChem SID: 180673381
• PubChem CID: 10774936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6576636
• LogD (pH = 7.4): 2.6576636
• Log P: 2.6576636
• Molar Refractivity: 48.5575 cm^3
• Polarizability: 18.516275 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%