ethyl 3-bromo-4-iodobenzoate

• ChemBase ID: 294941
• Molecular Formular: C9H8BrIO2
• Molecular Mass: 354.96709
• Monoisotopic Mass: 353.8752395
• SMILES: O=C(OCC)c1ccc(I)c(Br)c1
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)Br)I
• InChI: InChI=1S/C9H8BrIO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2H2,1H3
• InChIKey: LNDNOULYVIEUBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-bromo-4-iodobenzoate
• IUPAC Traditional name: ethyl 3-bromo-4-iodobenzoate
• Synonyms: Ethyl 3-bromo-4-iodobenzoate

Database IDs

• CAS Number: 386267-31-8
• MDL Number: MFCD11520423
• PubChem SID: 180680472
• PubChem CID: 23245047

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: 24.88444 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%