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

• ChemBase ID: 50693
• Molecular Formular: C13H10Br2O3
• Molecular Mass: 374.0247
• Monoisotopic Mass: 371.89966818
• SMILES: c1(c2c(cc(c1OC)Br)cc(cc2)Br)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC)c(Br)cc2c1ccc(c2)Br
• InChI: InChI=1S/C13H10Br2O3/c1-17-12-10(15)6-7-5-8(14)3-4-9(7)11(12)13(16)18-2/h3-6H,1-2H3
• InChIKey: CALNKNBQQXFHTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14581624
• PubChem SID: 162055456
• PubChem CID: 45588408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3460336
• LogD (pH = 7.4): 4.3460336
• Log P: 4.3460336
• Molar Refractivity: 76.2423 cm^3
• Polarizability: 30.448559 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 110 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%