methyl 5-bromo-3-iodo-2-methoxybenzoate

• ChemBase ID: 50718
• Molecular Formular: C9H8BrIO3
• Molecular Mass: 370.96649
• Monoisotopic Mass: 369.87015412
• SMILES: c1(c(c(cc(c1)Br)I)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)cc(c1OC)I
• InChI: InChI=1S/C9H8BrIO3/c1-13-8-6(9(12)14-2)3-5(10)4-7(8)11/h3-4H,1-2H3
• InChIKey: QTHJSPLRNXOZPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-3-iodo-2-methoxybenzoate
• IUPAC Traditional name: methyl 5-bromo-3-iodo-2-methoxybenzoate
• Synonyms: Methyl 5-bromo-3-iodo-2-methoxybenzenecarboxylate

Database IDs

• MDL Number: MFCD14581636
• PubChem SID: 162055481
• PubChem CID: 44140114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5167487
• LogD (pH = 7.4): 3.5167487
• Log P: 3.5167487
• Molar Refractivity: 65.5318 cm^3
• Polarizability: 25.676626 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 67 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%