2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 99394
• Molecular Formular: C13H15BClF3O2
• Molecular Mass: 306.5162096
• Monoisotopic Mass: 306.08057246
• SMILES: B1(c2cc(c(cc2)Cl)C(F)(F)F)OC(C(O1)(C)C)(C)C
• Canonical SMILES: Clc1ccc(cc1C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BClF3O2/c1-11(2)12(3,4)20-14(19-11)8-5-6-10(15)9(7-8)13(16,17)18/h5-7H,1-4H3
• InChIKey: VBNMWVUQPRYIIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[4-chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[4-Chloro-3-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotrifluoride; 4-Chloro-3-(trifluoromethyl)benzeneboronic acid, pinacol ester; 4-CHLORO-3-TRIFLUOROMETHYLPHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 445303-09-3
• MDL Number: MFCD06657823
• PubChem SID: 162085662
• PubChem CID: 17750238

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3012
• LogD (pH = 7.4): 5.3012
• Log P: 5.3012
• Molar Refractivity: 66.4916 cm^3
• Polarizability: 27.028494 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%