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

• ChemBase ID: 98518
• Molecular Formular: C14H17BFNO3
• Molecular Mass: 277.0990832
• Monoisotopic Mass: 277.12855203
• SMILES: O1C(C(OB1c1cc(cc(c1F)OC)C#N)(C)C)(C)C
• Canonical SMILES: COc1cc(C#N)cc(c1F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H17BFNO3/c1-13(2)14(3,4)20-15(19-13)10-6-9(8-17)7-11(18-5)12(10)16/h6-7H,1-5H3
• InChIKey: MDLUJXDPEWBRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• IUPAC Traditional name: 4-fluoro-3-methoxy-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• Synonyms: 4-Fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile; 4-Fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile; 5-Cyano-2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anisole; 5-Cyano-2-fluoro-3-methoxybenzeneboronic acid, pinacol ester 95%

Database IDs

• CAS Number: 1150561-55-9
• MDL Number: MFCD12026087
• PubChem SID: 162084935
• PubChem CID: 45933678

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6022
• LogD (pH = 7.4): 3.6022
• Log P: 3.6022
• Molar Refractivity: 68.1143 cm^3
• Polarizability: 28.035908 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon

Product Information

• Purity: 95+%