benzyl 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate

• ChemBase ID: 78308
• Molecular Formular: C19H20BClO4
• Molecular Mass: 358.6237
• Monoisotopic Mass: 358.1143172
• SMILES: O(C(=O)c1cc(c(cc1)Cl)B1OCC(CO1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)B1OCC(CO1)(C)C)Cl)OCc1ccccc1
• InChI: InChI=1S/C19H20BClO4/c1-19(2)12-24-20(25-13-19)16-10-15(8-9-17(16)21)18(22)23-11-14-6-4-3-5-7-14/h3-10H,11-13H2,1-2H3
• InChIKey: PTWIOVJHQURFBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
• IUPAC Traditional name: benzyl 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate
• Synonyms: Benzyl 4-chloro-3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzoate; 5-[(Benzyloxy)carbonyl]-2-chlorobenzeneboronic acid, neopentyl glycol ester

Database IDs

• PubChem SID: 162104427
• PubChem CID: 51341961

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.52
• LogD (pH = 7.4): 6.52
• Log P: 6.52
• Molar Refractivity: 92.6665 cm^3
• Polarizability: 38.049084 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon