2-chloro-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

• ChemBase ID: 291449
• Molecular Formular: C12H13BClNO2
• Molecular Mass: 249.50112
• Monoisotopic Mass: 249.07278674
• SMILES: N#Cc1c(B2OCC(C)(C)CO2)cccc1Cl
• Canonical SMILES: N#Cc1c(cccc1Cl)B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H13BClNO2/c1-12(2)7-16-13(17-8-12)10-4-3-5-11(14)9(10)6-15/h3-5H,7-8H2,1-2H3
• InChIKey: DILJKRGCLPAOLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
• IUPAC Traditional name: 2-chloro-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
• Synonyms: 2-Chloro-6-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

Database IDs

• CAS Number: 883899-06-7
• MDL Number: MFCD08669560
• PubChem SID: 180676980
• PubChem CID: 11622931

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4108
• LogD (pH = 7.4): 4.4108
• Log P: 4.4108
• Molar Refractivity: 61.7502 cm^3
• Polarizability: 25.879976 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%