(4-fluoro-2-propoxyphenyl)boronic acid

• ChemBase ID: 145112
• Molecular Formular: C9H12BFO3
• Molecular Mass: 197.9991832
• Monoisotopic Mass: 198.08635286
• SMILES: B(c1ccc(cc1OCCC)F)(O)O
• Canonical SMILES: CCCOc1cc(F)ccc1B(O)O
• InChI: InChI=1S/C9H12BFO3/c1-2-5-14-9-6-7(11)3-4-8(9)10(12)13/h3-4,6,12-13H,2,5H2,1H3
• InChIKey: RUOLRTURPYSKEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-fluoro-2-propoxyphenyl)boronic acid
• IUPAC Traditional name: 4-fluoro-2-propoxyphenylboronic acid
• Synonyms: 4-Fluoro-2-propoxyphenylboronic acid; 4-FLUORO-2-PROPOXYPHENYLBORONIC ACID; 4-氟-2-丙氧基苯基硼酸

Database IDs

• CAS Number: 480438-60-6
• MDL Number: MFCD06411288
• PubChem SID: 24880186; 162239322
• PubChem CID: 16217203

CALCULATED PROPERTIES

• Acid pKa: 8.451661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3372176
• LogD (pH = 7.4): 2.300948
• Log P: 2.3377
• Molar Refractivity: 46.5557 cm^3
• Polarizability: 19.434082 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88 °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%
• Linear Formula: FC6H3(OCH2CH2CH3)B(OH)2

DETAILS

Sigma Aldrich - 564524

Other Notes
Contains varying amounts of anhydride
Packaging
1, 5 g in glass bottle