7-bromo-3,4-dihydro-2H-1-benzopyran-3-ol

• ChemBase ID: 814681
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: C1(COc2cc(ccc2C1)Br)O
• Canonical SMILES: OC1COc2c(C1)ccc(c2)Br
• InChI: InChI=1S/C9H9BrO2/c10-7-2-1-6-3-8(11)5-12-9(6)4-7/h1-2,4,8,11H,3,5H2
• InChIKey: KVTIUBQAHQFWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-3,4-dihydro-2H-1-benzopyran-3-ol
• IUPAC Traditional name: 7-bromo-3,4-dihydro-2H-1-benzopyran-3-ol
• Synonyms: 7-bromochroman-3-ol

Database IDs

• CAS Number: 1060814-29-0

CALCULATED PROPERTIES

• Acid pKa: 14.27512
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9938807
• LogD (pH = 7.4): 1.9938806
• Log P: 1.9938807
• Molar Refractivity: 49.4161 cm^3
• Polarizability: 19.20589 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%