(2-fluoro-5-propoxyphenyl)boronic acid

• ChemBase ID: 139560
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: B(c1cc(ccc1F)OCCC)(O)O
• Canonical SMILES: CCCOc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C9H12BFO3/c1-2-5-14-7-3-4-9(11)8(6-7)10(12)13/h3-4,6,12-13H,2,5H2,1H3
• InChIKey: ZFTDUFUEQNIBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-5-propoxyphenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-5-propoxyphenylboronic acid
• Synonyms: 2-Fluoro-5-propoxyphenylboronic acid; 2-FLUORO-5-PROPOXYPHENYLBORONIC ACID; 2-氟-5-丙氧基苯硼酸

Database IDs

• CAS Number: 863248-36-6
• MDL Number: MFCD05664318
• PubChem SID: 24881495; 162233808
• PubChem CID: 16217464

CALCULATED PROPERTIES

• Acid pKa: 8.091721
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3365955
• LogD (pH = 7.4): 2.25767
• Log P: 2.3377
• Molar Refractivity: 46.5557 cm^3
• Polarizability: 19.434679 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-87 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 594288

Other Notes
Contains varying amounts of anhydride.
Packaging
1, 10 g in glass bottle