ethyl 3-bromo-5-iodobenzoate

• ChemBase ID: 798054
• Molecular Formular: C9H8BrIO2
• Molecular Mass: 354.96709
• Monoisotopic Mass: 353.8752395
• SMILES: c1(C(=O)OCC)cc(cc(c1)I)Br
• Canonical SMILES: CCOC(=O)c1cc(Br)cc(c1)I
• InChI: InChI=1S/C9H8BrIO2/c1-2-13-9(12)6-3-7(10)5-8(11)4-6/h3-5H,2H2,1H3
• InChIKey: NNVNNDSFPUBHBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-5-iodobenzoate
• IUPAC Traditional name: ethyl 3-bromo-5-iodobenzoate
• Synonyms: 3-Bromo-5-iodo-benzoic acid ethyl ester

Database IDs

• CAS Number: 186772-44-1

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.031228
• LogD (pH = 7.4): 4.031228
• Log P: 4.031228
• Molar Refractivity: 63.8172 cm^3
• Polarizability: 24.878216 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%