3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 96281
• Molecular Formular: C12H17BFNO2
• Molecular Mass: 237.0782832
• Monoisotopic Mass: 237.13363741
• SMILES: O1B(c2c(cc(cc2)N)F)OC(C1(C)C)(C)C
• Canonical SMILES: Nc1ccc(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H17BFNO2/c1-11(2)12(3,4)17-13(16-11)9-6-5-8(15)7-10(9)14/h5-7H,15H2,1-4H3
• InChIKey: FLMNWVXAEGUVNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: 4-Amino-2-fluorophenylboronic acid pinacol ester; 4-Amino-2-fluorobenzeneboronic acid pinacol ester; 4-Amino-2-fluorobenzeneboronic acid, pinacol ester

Database IDs

• CAS Number: 819057-45-9
• MDL Number: MFCD09951877
• PubChem SID: 162082930
• PubChem CID: 44755207

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2564342
• LogD (pH = 7.4): 3.2566967
• Log P: 3.2567
• Molar Refractivity: 60.6299 cm^3
• Polarizability: 24.80396 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 96%