(5-butoxy-2-fluorophenyl)boronic acid

• ChemBase ID: 142244
• Molecular Formular: C10H14BFO3
• Molecular Mass: 212.0257632
• Monoisotopic Mass: 212.10200293
• SMILES: B(c1cc(ccc1F)OCCCC)(O)O
• Canonical SMILES: CCCCOc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C10H14BFO3/c1-2-3-6-15-8-4-5-10(12)9(7-8)11(13)14/h4-5,7,13-14H,2-3,6H2,1H3
• InChIKey: GKZWJVVFPFQIDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-butoxy-2-fluorophenyl)boronic acid
• IUPAC Traditional name: 5-butoxy-2-fluorophenylboronic acid
• Synonyms: 5-Butoxy-2-fluorophenylboronic acid; 5-BUTOXY-2-FLUOROPHENYLBORONIC ACID; 5-丁氧基-2-氟苯基硼酸

Database IDs

• CAS Number: 849062-31-3
• MDL Number: MFCD06411350
• PubChem SID: 162236474; 24882674
• PubChem CID: 16217682

CALCULATED PROPERTIES

• Acid pKa: 8.091718
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7328956
• LogD (pH = 7.4): 2.6539695
• Log P: 2.734
• Molar Refractivity: 51.1567 cm^3
• Polarizability: 21.264452 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 98%
• Empirical Formula (Hill Notation): C10H14BFO3

DETAILS

Sigma Aldrich - 645230

Other Notes
Contains varying amounts of anhydride
Packaging
1 g in glass bottle