{3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 142493
• Molecular Formular: C14H11BClF3O3
• Molecular Mass: 330.4945496
• Monoisotopic Mass: 330.04418695
• SMILES: B(c1cccc(c1)COc1cc(ccc1Cl)C(F)(F)F)(O)O
• Canonical SMILES: OB(c1cccc(c1)COc1cc(ccc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C14H11BClF3O3/c16-12-5-4-10(14(17,18)19)7-13(12)22-8-9-2-1-3-11(6-9)15(20)21/h1-7,20-21H,8H2
• InChIKey: IRBNKOHBJCGIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenylboronic acid
• Synonyms: 3-((2′-Chloro-5′-(trifluoromethyl)phenoxy)methyl)phenylboronic acid; 3-((2′-氯-5′-(三氟甲基)苯氧基)甲基)苯硼酸

Database IDs

• CAS Number: 871126-25-9
• MDL Number: MFCD07784395
• PubChem SID: 162236722; 24884296
• PubChem CID: 16218057

CALCULATED PROPERTIES

• Acid pKa: 8.722521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5642414
• LogD (pH = 7.4): 4.544418
• Log P: 4.5645
• Molar Refractivity: 72.4578 cm^3
• Polarizability: 28.690195 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-216 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C14H11BClF3O3

DETAILS

Sigma Aldrich - 657530

Packaging
1, 5 g in glass bottle