1-[3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carbonitrile

• ChemBase ID: 291419
• Molecular Formular: C16H19BClNO2
• Molecular Mass: 303.59156
• Monoisotopic Mass: 303.11973693
• SMILES: N#CC1(c2cc(B3OC(C)(C)C(C)(C)O3)cc(Cl)c2)CC1
• Canonical SMILES: N#CC1(CC1)c1cc(cc(c1)Cl)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H19BClNO2/c1-14(2)15(3,4)21-17(20-14)12-7-11(8-13(18)9-12)16(10-19)5-6-16/h7-9H,5-6H2,1-4H3
• InChIKey: HIBAVNIZBCSVPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carbonitrile
• IUPAC Traditional name: 1-[3-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carbonitrile
• Synonyms: 1-(3-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)cyclopropanecarbonitrile

Database IDs

• CAS Number: 1256360-48-1
• MDL Number: MFCD18087729
• PubChem SID: 180676950
• PubChem CID: 53217274

CALCULATED PROPERTIES

• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6103
• LogD (pH = 7.4): 4.6103
• Log P: 4.6103
• Molar Refractivity: 78.0781 cm^3
• Polarizability: 32.339325 Å^3

PROPERTIES

Product Information

• Purity: 95+%