methyl 3,6-dibromo-2-hydroxynaphthalene-1-carboxylate

• ChemBase ID: 45226
• Molecular Formular: C12H8Br2O3
• Molecular Mass: 359.99812
• Monoisotopic Mass: 357.88401812
• SMILES: c1(c2c(cc(c1O)Br)cc(cc2)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1c(O)c(Br)cc2c1ccc(c2)Br
• InChI: InChI=1S/C12H8Br2O3/c1-17-12(16)10-8-3-2-7(13)4-6(8)5-9(14)11(10)15/h2-5,15H,1H3
• InChIKey: JNSBMLKNHKAHHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,6-dibromo-2-hydroxynaphthalene-1-carboxylate
• IUPAC Traditional name: methyl 3,6-dibromo-2-hydroxynaphthalene-1-carboxylate
• Synonyms: Methyl 3,6-dibromo-2-hydroxy-1-naphthoate

Database IDs

• MDL Number: MFCD13193109
• PubChem SID: 162049989
• PubChem CID: 45588407

CALCULATED PROPERTIES

• Acid pKa: 8.196657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.849275
• LogD (pH = 7.4): 4.7864203
• Log P: 4.8501396
• Molar Refractivity: 71.76 cm^3
• Polarizability: 28.57998 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 177 °C; 176.5-177.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%