methyl 3,5-dibromo-2-methoxybenzoate

• ChemBase ID: 44236
• Molecular Formular: C9H8Br2O3
• Molecular Mass: 323.96602
• Monoisotopic Mass: 321.88401812
• SMILES: c1(c(c(cc(c1)Br)Br)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1OC)Br
• InChI: InChI=1S/C9H8Br2O3/c1-13-8-6(9(12)14-2)3-5(10)4-7(8)11/h3-4H,1-2H3
• InChIKey: SVSGXLZYOXVPCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dibromo-2-methoxybenzoate
• IUPAC Traditional name: methyl 3,5-dibromo-2-methoxybenzoate
• Synonyms: Methyl 3,5-dibromo-2-methoxybenzoate; Methyl 3,5-dibromo-2-methoxybenzenecarboxylate

Database IDs

• CAS Number: 15790-59-7
• MDL Number: MFCD00189410
• PubChem SID: 162048999
• PubChem CID: 18526223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3565567
• LogD (pH = 7.4): 3.3565567
• Log P: 3.3565567
• Molar Refractivity: 59.7921 cm^3
• Polarizability: 23.288975 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 54 °C; 53-54°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%