ethyl 3-chloro-2-iodobenzoate

• ChemBase ID: 814056
• Molecular Formular: C9H8ClIO2
• Molecular Mass: 310.51609
• Monoisotopic Mass: 309.92575518
• SMILES: c1(C(=O)OCC)c(c(ccc1)Cl)I
• Canonical SMILES: CCOC(=O)c1cccc(c1I)Cl
• InChI: InChI=1S/C9H8ClIO2/c1-2-13-9(12)6-4-3-5-7(10)8(6)11/h3-5H,2H2,1H3
• InChIKey: GZRIGZLUKQHMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-chloro-2-iodobenzoate
• IUPAC Traditional name: ethyl 3-chloro-2-iodobenzoate
• Synonyms: ethyl 3-chloro-2-iodobenzoate

Database IDs

• CAS Number: 918402-52-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.86652
• LogD (pH = 7.4): 3.86652
• Log P: 3.86652
• Molar Refractivity: 60.9992 cm^3
• Polarizability: 23.79142 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%