{4-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 142624
• Molecular Formular: C14H11BClF3O3
• Molecular Mass: 330.4945496
• Monoisotopic Mass: 330.04418695
• SMILES: B(c1ccc(cc1)COc1cc(ccc1Cl)C(F)(F)F)(O)O
• Canonical SMILES: Clc1ccc(cc1OCc1ccc(cc1)B(O)O)C(F)(F)F
• InChI: InChI=1S/C14H11BClF3O3/c16-12-6-3-10(14(17,18)19)7-13(12)22-8-9-1-4-11(5-2-9)15(20)21/h1-7,20-21H,8H2
• InChIKey: SINBWLIQPYPVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[2-chloro-5-(trifluoromethyl)phenoxymethyl]phenylboronic acid
• Synonyms: 4-[(2′-Chloro-5′-(trifluoromethyl)phenoxy)methyl]phenylboronic acid; 4-[(2′-氯-5′-(三氟甲基)苯氧基)甲基]苯硼酸

Database IDs

• CAS Number: 849062-05-1
• MDL Number: MFCD09038412
• PubChem SID: 24883870; 162236850
• PubChem CID: 16217920

CALCULATED PROPERTIES

• Acid pKa: 8.746438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.564255
• LogD (pH = 7.4): 4.5454707
• Log P: 4.5645
• Molar Refractivity: 72.4578 cm^3
• Polarizability: 28.690138 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-170 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C14H11BClF3O3

DETAILS

Sigma Aldrich - 652237

Packaging
1, 5 g in glass bottle