2-hydroxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

• ChemBase ID: 292242
• Molecular Formular: C13H16BNO3
• Molecular Mass: 245.08204
• Monoisotopic Mass: 245.12232378
• SMILES: N#Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1O
• Canonical SMILES: N#Cc1cc(ccc1O)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-6-11(16)9(7-10)8-15/h5-7,16H,1-4H3
• InChIKey: PUOBFTBTFCPICR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• IUPAC Traditional name: 2-hydroxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• Synonyms: 2-Hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Database IDs

• CAS Number: 775351-56-9
• MDL Number: MFCD16994355
• PubChem SID: 180677773
• PubChem CID: 11481958

CALCULATED PROPERTIES

• Acid pKa: 7.233269
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.423068
• LogD (pH = 7.4): 3.0403142
• Log P: 3.431
• Molar Refractivity: 63.4156 cm^3
• Polarizability: 26.43491 Å^3
• Polar Surface Area: 62.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%