{3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl}boronic acid

• ChemBase ID: 142737
• Molecular Formular: C13H10BClF2O3
• Molecular Mass: 298.4775064
• Monoisotopic Mass: 298.0379587
• SMILES: B(c1c(ccc(c1F)OCc1ccccc1Cl)F)(O)O
• Canonical SMILES: Clc1ccccc1COc1ccc(c(c1F)B(O)O)F
• InChI: InChI=1S/C13H10BClF2O3/c15-9-4-2-1-3-8(9)7-20-11-6-5-10(16)12(13(11)17)14(18)19/h1-6,18-19H,7H2
• InChIKey: VJXYERSPXBFRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(2-chlorophenyl)methoxy]-2,6-difluorophenyl}boronic acid
• IUPAC Traditional name: 3-[(2-chlorophenyl)methoxy]-2,6-difluorophenylboronic acid
• Synonyms: 2,6-Difluoro-3-(2′-chlorobenzyloxy)phenylboronic acid; 2,6-二氟-3-(2′-氯苄氧基)苯基硼酸

Database IDs

• CAS Number: 870778-99-7
• MDL Number: MFCD08276771
• PubChem SID: 24883824; 162236963
• PubChem CID: 16217910

CALCULATED PROPERTIES

• Acid pKa: 7.591842
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.957218
• LogD (pH = 7.4): 3.7454796
• Log P: 3.9607
• Molar Refractivity: 66.9169 cm^3
• Polarizability: 26.977112 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C13H10BClF2O3

DETAILS

Sigma Aldrich - 651362

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