2-[2-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

• ChemBase ID: 296606
• Molecular Formular: C14H20BClO2
• Molecular Mass: 266.5714
• Monoisotopic Mass: 266.12448796
• SMILES: B1(OC(C(O1)(C)C)(C)C)CCc1ccc(cc1)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)CCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H20BClO2/c1-13(2)14(3,4)18-15(17-13)10-9-11-5-7-12(16)8-6-11/h5-8H,9-10H2,1-4H3
• InChIKey: BUSKOHHHQUMTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• IUPAC Traditional name: 2-[2-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• Synonyms: 2-[2-(4-Chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-(4-Chlorophenyl)ethylboronic acid pinacol ester; 2-(4-氯苯基)乙基硼酸频哪醇酯

Database IDs

• CAS Number: 444094-88-6
• MDL Number: MFCD12546184
• PubChem SID: 180682137
• PubChem CID: 46221962

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7704
• LogD (pH = 7.4): 4.7704
• Log P: 4.7704
• Molar Refractivity: 70.1199 cm^3
• Polarizability: 29.480204 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-38°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%