[4,5-difluoro-2-(propan-2-yloxy)phenyl]boronic acid

• ChemBase ID: 140708
• Molecular Formular: C9H11BF2O3
• Molecular Mass: 215.9896464
• Monoisotopic Mass: 216.07693105
• SMILES: B(c1cc(c(cc1OC(C)C)F)F)(O)O
• Canonical SMILES: CC(Oc1cc(F)c(cc1B(O)O)F)C
• InChI: InChI=1S/C9H11BF2O3/c1-5(2)15-9-4-8(12)7(11)3-6(9)10(13)14/h3-5,13-14H,1-2H3
• InChIKey: RTEYYHDTNPHABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4,5-difluoro-2-(propan-2-yloxy)phenyl]boronic acid
• IUPAC Traditional name: 4,5-difluoro-2-isopropoxyphenylboronic acid
• Synonyms: 4,5-Difluoro-2-isopropoxyphenylboronic acid; 4,5-二氟-2-异丙氧基苯基硼酸

Database IDs

• CAS Number: 1072951-61-1
• MDL Number: MFCD09265145
• PubChem SID: 24885588; 162234948
• PubChem CID: 16218362

CALCULATED PROPERTIES

• Acid pKa: 8.291444
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4210024
• LogD (pH = 7.4): 2.369498
• Log P: 2.4217
• Molar Refractivity: 46.6669 cm^3
• Polarizability: 19.212158 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79 °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

• Empirical Formula (Hill Notation): C9H11BF2O3

DETAILS

Sigma Aldrich - 680702

General description
May contain varying amounts of anhydride.
Packaging
1, 5 g in glass bottle