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

• ChemBase ID: 87572
• Molecular Formular: C12H16BClO3
• Molecular Mass: 254.51764
• Monoisotopic Mass: 254.08810245
• SMILES: O1B(c2ccc(c(c2)Cl)O)OC(C1(C)C)(C)C
• Canonical SMILES: Oc1ccc(cc1Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BClO3/c1-11(2)12(3,4)17-13(16-11)8-5-6-10(15)9(14)7-8/h5-7,15H,1-4H3
• InChIKey: HBKJZGOCTNRSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• IUPAC Traditional name: 2-chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
• Synonyms: 2-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol; 3-Chloro-4-hydroxybenzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 629658-06-6
• MDL Number: MFCD09260490
• PubChem SID: 162074612
• PubChem CID: 44119147

CALCULATED PROPERTIES

• Acid pKa: 7.103567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.123341
• LogD (pH = 7.4): 3.662177
• Log P: 4.134
• Molar Refractivity: 62.4988 cm^3
• Polarizability: 26.497526 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon