3,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

• ChemBase ID: 140793
• Molecular Formular: C13H15BF2O3
• Molecular Mass: 268.0642064
• Monoisotopic Mass: 268.10823118
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1c(cc(cc1F)C=O)F
• Canonical SMILES: O=Cc1cc(F)c(c(c1)F)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C13H15BF2O3/c1-12(2)13(3,4)19-14(18-12)11-9(15)5-8(7-17)6-10(11)16/h5-7H,1-4H3
• InChIKey: KWYZDHWDFMOVOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• IUPAC Traditional name: 3,5-difluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
• Synonyms: 3,5-Difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde; 2,6-Difluoro-4-formylphenylboronic acid pinacol ester; 3,5-二氟-4-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯甲醛; 2,6-二氟-4-甲酰基苯硼酸频那醇酯

Database IDs

• CAS Number: 870717-92-3
• MDL Number: MFCD08276848
• PubChem SID: 162235033; 24884641
• PubChem CID: 16218150

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8549
• LogD (pH = 7.4): 3.8549
• Log P: 3.8549
• Molar Refractivity: 62.7299 cm^3
• Polarizability: 25.315199 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H15BF2O3

DETAILS

Sigma Aldrich - 663514

Packaging
1, 5 g in glass bottle