ethyl 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

• ChemBase ID: 89912
• Molecular Formular: C15H20BClO4
• Molecular Mass: 310.5809
• Monoisotopic Mass: 310.1143172
• SMILES: B1(c2cc(c(cc2)C(=O)OCC)Cl)OC(C(O1)(C)C)(C)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C15H20BClO4/c1-6-19-13(18)11-8-7-10(9-12(11)17)16-20-14(2,3)15(4,5)21-16/h7-9H,6H2,1-5H3
• InChIKey: GYLSDPPQNVGXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• IUPAC Traditional name: ethyl 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• Synonyms: 3-Chloro-4-(ethoxycarbonyl)benzeneboronic acid, pinacol ester 96%; 3-CHLORO-4-(ETHOXYCARBONYL)BENZENEBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 474709-76-7
• MDL Number: MFCD06659929
• PubChem SID: 162076767
• PubChem CID: 22032441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9085
• LogD (pH = 7.4): 4.9085
• Log P: 4.9085
• Molar Refractivity: 77.2918 cm^3
• Polarizability: 32.16613 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 98%