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

• ChemBase ID: 288684
• Molecular Formular: C14H18BNO2
• Molecular Mass: 243.10922
• Monoisotopic Mass: 243.14305922
• SMILES: N#Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1
• Canonical SMILES: N#Cc1cc(C)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H18BNO2/c1-10-6-11(9-16)8-12(7-10)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
• InChIKey: ICOWRQHPEDTPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1220219-59-9
• MDL Number: MFCD18383798
• PubChem SID: 180674215
• PubChem CID: 59535126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1826
• LogD (pH = 7.4): 4.1826
• Log P: 4.1826
• Molar Refractivity: 66.4759 cm^3
• Polarizability: 27.596512 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%