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

• ChemBase ID: 291450
• Molecular Formular: C13H15BClNO2
• Molecular Mass: 263.5277
• Monoisotopic Mass: 263.08843681
• SMILES: N#Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1
• Canonical SMILES: N#Cc1cc(Cl)cc(c1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BClNO2/c1-12(2)13(3,4)18-14(17-12)10-5-9(8-16)6-11(15)7-10/h5-7H,1-4H3
• InChIKey: AAZQJHZPPYLORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1212021-11-8
• MDL Number: MFCD16659095
• PubChem SID: 180676981
• PubChem CID: 53217129

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2334
• LogD (pH = 7.4): 4.2334
• Log P: 4.2334
• Molar Refractivity: 66.2395 cm^3
• Polarizability: 27.699081 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%