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

• ChemBase ID: 143081
• Molecular Formular: C13H16BFO4
• Molecular Mass: 266.0731432
• Monoisotopic Mass: 266.11256761
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1F)C(=O)O
• Canonical SMILES: Fc1cc(ccc1B1OC(C(O1)(C)C)(C)C)C(=O)O
• InChI: InChI=1S/C13H16BFO4/c1-12(2)13(3,4)19-14(18-12)9-6-5-8(11(16)17)7-10(9)15/h5-7H,1-4H3,(H,16,17)
• InChIKey: JSQNZNXVVRPGTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• IUPAC Traditional name: 3-fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
• Synonyms: 3-Fluoro-4-(4,4,5,5-tetramethyl)-1,3,2-dioxaborolan-2-yl)benzoic acid; 4-Carboxy-2-fluorophenylboronic acid pinacol ester; 3-氟-4-(4,4,5,5-四甲基)-1,3,2-二氧杂戊硼烷-2-基)苯甲酸; 4-羧基-2-氟苯基硼酸频哪醇酯

Database IDs

• CAS Number: 1050423-87-4
• MDL Number: MFCD12756466
• PubChem SID: 162237304
• PubChem CID: 46739808

CALCULATED PROPERTIES

• Acid pKa: 3.2841136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3519129
• LogD (pH = 7.4): 0.010653897
• Log P: 3.5558
• Molar Refractivity: 63.1857 cm^3
• Polarizability: 26.04802 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-204 °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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H16BFO4

DETAILS

Sigma Aldrich - 720852

Packaging
1 g in glass bottle