1,4-dibromo-3-methoxynaphthalen-2-ol

• ChemBase ID: 61684
• Molecular Formular: C11H8Br2O2
• Molecular Mass: 331.98802
• Monoisotopic Mass: 329.8891035
• SMILES: c1(c(c(c2c(c1Br)cccc2)Br)OC)O
• Canonical SMILES: COc1c(O)c(Br)c2c(c1Br)cccc2
• InChI: InChI=1S/C11H8Br2O2/c1-15-11-9(13)7-5-3-2-4-6(7)8(12)10(11)14/h2-5,14H,1H3
• InChIKey: JSEYBJXZSRIZSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dibromo-3-methoxynaphthalen-2-ol
• IUPAC Traditional name: 1,4-dibromo-3-methoxynaphthalen-2-ol
• Synonyms: 1,4-Dibromo-3-methoxynaphthalen-2-ol

Database IDs

• MDL Number: MFCD20232920
• PubChem SID: 162027425
• PubChem CID: 56773875

CALCULATED PROPERTIES

• Acid pKa: 7.8008246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.036842
• LogD (pH = 7.4): 3.8950872
• Log P: 4.0389915
• Molar Refractivity: 66.1979 cm^3
• Polarizability: 26.612667 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 152 °C; 149-152°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%