(2-fluoro-6-propoxyphenyl)boronic acid

• ChemBase ID: 141984
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: B(c1c(cccc1F)OCCC)(O)O
• Canonical SMILES: CCCOc1cccc(c1B(O)O)F
• InChI: InChI=1S/C9H12BFO3/c1-2-6-14-8-5-3-4-7(11)9(8)10(12)13/h3-5,12-13H,2,6H2,1H3
• InChIKey: MRVRMZWHFZYTCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-6-propoxyphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-6-propoxyphenylboronic acid
• Synonyms: 2-Fluoro-6-propoxyphenylboronic acid; 2-FLUORO-6-PROPOXYPHENYLBORONIC ACID; 2-氟-6-丙氧基苯硼酸

Database IDs

• CAS Number: 870777-18-7
• MDL Number: MFCD06200722
• PubChem SID: 24883026; 162236216
• PubChem CID: 16217761

CALCULATED PROPERTIES

• Acid pKa: 7.892474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.335954
• LogD (pH = 7.4): 2.2170045
• Log P: 2.3377
• Molar Refractivity: 46.5557 cm^3
• Polarizability: 19.436611 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-109 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H12BFO3

DETAILS

Sigma Aldrich - 639419

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