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

• ChemBase ID: 297806
• Molecular Formular: C13H15BClF3O2
• Molecular Mass: 306.5162096
• Monoisotopic Mass: 306.08057246
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(cc(c1)Cl)C(F)(F)F
• Canonical SMILES: Clc1cc(cc(c1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BClF3O2/c1-11(2)12(3,4)20-14(19-11)9-5-8(13(16,17)18)6-10(15)7-9/h5-7H,1-4H3
• InChIKey: DSRHHGXMHRASQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[3-chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[3-Chloro-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 3-Chloro-5-(trifluoromethyl)benzeneboronic acid pinacol ester; 3-氯-5-(三氟甲基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 942069-65-0
• MDL Number: MFCD11856039
• PubChem SID: 180683337
• PubChem CID: 46739570

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: 27.01102 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%