{3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}boronic acid

• ChemBase ID: 142353
• Molecular Formular: C13H11BClFO3
• Molecular Mass: 280.4870432
• Monoisotopic Mass: 280.04738051
• SMILES: B(c1ccc(c(c1)Cl)OCc1ccccc1F)(O)O
• Canonical SMILES: Clc1cc(ccc1OCc1ccccc1F)B(O)O
• InChI: InChI=1S/C13H11BClFO3/c15-11-7-10(14(17)18)5-6-13(11)19-8-9-3-1-2-4-12(9)16/h1-7,17-18H,8H2
• InChIKey: YDPXKZJRODTNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-chloro-4-[(2-fluorophenyl)methoxy]phenyl}boronic acid
• IUPAC Traditional name: 3-chloro-4-[(2-fluorophenyl)methoxy]phenylboronic acid
• Synonyms: 3-CHLORO-4-(2'-FLUOROBENZYLOXY)PHENYLBORONIC ACID; 3-Chloro-4-(2′-fluorobenzyloxy)phenylboronic acid; 3-氯-4-(2′-氟苄氧基)苯基硼酸

Database IDs

• CAS Number: 870777-28-9
• MDL Number: MFCD06798082
• PubChem SID: 24883038; 162236583
• PubChem CID: 16217772

CALCULATED PROPERTIES

• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 8.783695
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8209753
• LogD (pH = 7.4): 3.8037043
• Log P: 3.8212
• Molar Refractivity: 66.7005 cm^3
• Polarizability: 27.227745 Å^3

PROPERTIES

Physical Property

• Melting Point: 167-172 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H11BClFO3

DETAILS

Sigma Aldrich - 639575

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