4-chloro-2,5-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

• ChemBase ID: 291417
• Molecular Formular: C17H22B2ClNO4
• Molecular Mass: 361.43588
• Monoisotopic Mass: 361.14234667
• SMILES: N#Cc1cc(B2OCC(C)(C)CO2)c(Cl)cc1B1OCC(C)(C)CO1
• Canonical SMILES: N#Cc1cc(B2OCC(CO2)(C)C)c(cc1B1OCC(CO1)(C)C)Cl
• InChI: InChI=1S/C17H22B2ClNO4/c1-16(2)8-22-18(23-9-16)13-6-15(20)14(5-12(13)7-21)19-24-10-17(3,4)11-25-19/h5-6H,8-11H2,1-4H3
• InChIKey: QJVLPNSCIQJOBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
• IUPAC Traditional name: 4-chloro-2,5-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
• Synonyms: 4-Chloro-2,5-bis(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

Database IDs

• CAS Number: 1072944-28-5
• MDL Number: MFCD09878542
• PubChem SID: 180676948
• PubChem CID: 46739053

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.442
• LogD (pH = 7.4): 6.442
• Log P: 6.442
• Molar Refractivity: 86.916 cm^3
• Polarizability: 37.711784 Å^3
• Polar Surface Area: 60.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%