1-bromo-3-methoxynaphthalen-2-ol

• ChemBase ID: 61674
• Molecular Formular: C11H9BrO2
• Molecular Mass: 253.09196
• Monoisotopic Mass: 251.97859153
• SMILES: c1(c(c2c(cc1OC)cccc2)Br)O
• Canonical SMILES: COc1cc2ccccc2c(c1O)Br
• InChI: InChI=1S/C11H9BrO2/c1-14-9-6-7-4-2-3-5-8(7)10(12)11(9)13/h2-6,13H,1H3
• InChIKey: WQTNUNHZFJXLNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-methoxynaphthalen-2-ol
• IUPAC Traditional name: 1-bromo-3-methoxynaphthalen-2-ol
• Synonyms: 1-Bromo-3-methoxynaphthalen-2-ol

Database IDs

• MDL Number: MFCD20232913
• PubChem SID: 162027415
• PubChem CID: 22397419

CALCULATED PROPERTIES

• Acid pKa: 8.42361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.269725
• LogD (pH = 7.4): 3.2312574
• Log P: 3.2702386
• Molar Refractivity: 58.5751 cm^3
• Polarizability: 23.661377 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 99 °C; 98-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%