3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenol

• ChemBase ID: 291467
• Molecular Formular: C12H16BClO3
• Molecular Mass: 254.51764
• Monoisotopic Mass: 254.08810245
• SMILES: Oc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1
• Canonical SMILES: Oc1cc(Cl)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H16BClO3/c1-11(2)12(3,4)17-13(16-11)8-5-9(14)7-10(15)6-8/h5-7,15H,1-4H3
• InChIKey: MJTRKHGZBSKPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 960388-56-1
• MDL Number: MFCD12546581
• PubChem SID: 180676998
• PubChem CID: 46739674

CALCULATED PROPERTIES

• Acid pKa: 8.128257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.132982
• LogD (pH = 7.4): 4.059777
• Log P: 4.134
• Molar Refractivity: 62.4988 cm^3
• Polarizability: 26.481255 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%