2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile

• ChemBase ID: 308798
• Molecular Formular: C13H16BNO2
• Molecular Mass: 229.08264
• Monoisotopic Mass: 229.12740916
• SMILES: B1(OCC(CO1)(C)C)c1ccc(cc1)CC#N
• Canonical SMILES: N#CCc1ccc(cc1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C13H16BNO2/c1-13(2)9-16-14(17-10-13)12-5-3-11(4-6-12)7-8-15/h3-6H,7,9-10H2,1-2H3
• InChIKey: ABRQBFUTHRPJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile
• Synonyms: [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]acetonitrile

Database IDs

• CAS Number: 905966-41-8
• MDL Number: MFCD11505333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5462
• LogD (pH = 7.4): 3.5461998
• Log P: 3.5462
• Molar Refractivity: 61.5107 cm^3
• Polarizability: 25.678804 Å^3
• Polar Surface Area: 42.25 Å^2