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

• ChemBase ID: 810331
• Molecular Formular: C16H10B2Cl2O5
• Molecular Mass: 374.7756
• Monoisotopic Mass: 374.00913958
• SMILES: B(C(=O)OC(=O)Bc1cc(ccc1)C(=O)Cl)c1cc(ccc1)C(=O)Cl
• Canonical SMILES: O=C(Bc1cccc(c1)C(=O)Cl)OC(=O)Bc1cccc(c1)C(=O)Cl
• InChI: InChI=1S/C16H10B2Cl2O5/c19-13(21)9-3-1-5-11(7-9)17-15(23)25-16(24)18-12-6-2-4-10(8-12)14(20)22/h1-8,17-18H
• InChIKey: NPJSTTXQFYVGRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 332154-58-2

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.2158
• LogD (pH = 7.4): 5.2158
• Log P: 5.2158
• Molar Refractivity: 86.0134 cm^3
• Polarizability: 35.949364 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%