2-chloro-4-fluoro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

• ChemBase ID: 291420
• Molecular Formular: C13H14BClFNO2
• Molecular Mass: 281.5181632
• Monoisotopic Mass: 281.07901499
• SMILES: N#Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1Cl
• Canonical SMILES: N#Cc1cc(B2OC(C(O2)(C)C)(C)C)c(cc1Cl)F
• InChI: InChI=1S/C13H14BClFNO2/c1-12(2)13(3,4)19-14(18-12)9-5-8(7-17)10(15)6-11(9)16/h5-6H,1-4H3
• InChIKey: SSSWHKMAQLQQAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1218790-13-6
• MDL Number: MFCD13195765
• PubChem SID: 180676951
• PubChem CID: 53217161

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3729
• LogD (pH = 7.4): 4.3729
• Log P: 4.3729
• Molar Refractivity: 66.4559 cm^3
• Polarizability: 27.436441 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%