{[4-(carbonochloridoyl)-3-chlorophenyl]boranyl}carbonyl [4-(carbonochloridoyl)-3-chlorophenyl]boranecarboxylate

• ChemBase ID: 810436
• Molecular Formular: C16H8B2Cl4O5
• Molecular Mass: 443.66572
• Monoisotopic Mass: 441.93119488
• SMILES: B(C(=O)OC(=O)Bc1cc(c(cc1)C(=O)Cl)Cl)c1cc(c(cc1)C(=O)Cl)Cl
• Canonical SMILES: O=C(Bc1ccc(c(c1)Cl)C(=O)Cl)OC(=O)Bc1ccc(c(c1)Cl)C(=O)Cl
• InChI: InChI=1S/C16H8B2Cl4O5/c19-11-5-7(1-3-9(11)13(21)23)17-15(25)27-16(26)18-8-2-4-10(14(22)24)12(20)6-8/h1-6,17-18H
• InChIKey: SSSYUVQNAOHBEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[4-(carbonochloridoyl)-3-chlorophenyl]boranyl}carbonyl [4-(carbonochloridoyl)-3-chlorophenyl]boranecarboxylate
• IUPAC Traditional name: {[4-(carbonochloridoyl)-3-chlorophenyl]boranyl}carbonyl [4-(carbonochloridoyl)-3-chlorophenyl]boranecarboxylate
• Synonyms: 3-CHLORO-4-CHLOROCARBONYLPHENYLBORONIC ANHYDRIDE

Database IDs

• CAS Number: 850589-38-7

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.2518
• LogD (pH = 7.4): 6.2518
• Log P: 6.2518
• Molar Refractivity: 95.623 cm^3
• Polarizability: 39.854538 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%