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

• ChemBase ID: 143410
• Molecular Formular: C13H16BFO3
• Molecular Mass: 250.0737432
• Monoisotopic Mass: 250.11765299
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(ccc1F)C=O
• Canonical SMILES: O=Cc1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)F
• InChI: InChI=1S/C13H16BFO3/c1-12(2)13(3,4)18-14(17-12)10-7-9(8-16)5-6-11(10)15/h5-8H,1-4H3
• InChIKey: WHYMLQVABFAGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• IUPAC Traditional name: 4-fluoro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• Synonyms: 2-Fluoro-5-formylphenylboronic acid pinacol ester; 2-氟-5-甲酰基苯硼酸频哪醇酯

Database IDs

• CAS Number: 1112208-82-8
• MDL Number: MFCD11867877
• PubChem SID: 162237630
• PubChem CID: 46738018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7154
• LogD (pH = 7.4): 3.7154
• Log P: 3.7154
• Molar Refractivity: 62.5135 cm^3
• Polarizability: 25.569162 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-40 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C13H16BFO3

DETAILS

Sigma Aldrich - 715328

Packaging
500 mg in glass bottle