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

• ChemBase ID: 142282
• Molecular Formular: C13H11BClFO3
• Molecular Mass: 280.4870432
• Monoisotopic Mass: 280.04738051
• SMILES: B(c1ccc(c(c1)Cl)OCc1ccc(cc1)F)(O)O
• Canonical SMILES: Fc1ccc(cc1)COc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C13H11BClFO3/c15-12-7-10(14(17)18)3-6-13(12)19-8-9-1-4-11(16)5-2-9/h1-7,17-18H,8H2
• InChIKey: GLLLLVYDIZNTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849062-39-1
• MDL Number: MFCD06411358
• PubChem SID: 162236512; 24882682
• PubChem CID: 16217690

CALCULATED PROPERTIES

• Acid pKa: 8.783774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8209753
• LogD (pH = 7.4): 3.8037074
• Log P: 3.8212
• Molar Refractivity: 66.7005 cm^3
• Polarizability: 27.227938 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181-186 °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): C13H11BClFO3

DETAILS

Sigma Aldrich - 645397

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