{4-[(2-chlorophenyl)methoxy]-3,5-dimethylphenyl}boronic acid

• ChemBase ID: 142278
• Molecular Formular: C15H16BClO3
• Molecular Mass: 290.54974
• Monoisotopic Mass: 290.08810245
• SMILES: B(c1cc(c(c(c1)C)OCc1ccccc1Cl)C)(O)O
• Canonical SMILES: Cc1cc(cc(c1OCc1ccccc1Cl)C)B(O)O
• InChI: InChI=1S/C15H16BClO3/c1-10-7-13(16(18)19)8-11(2)15(10)20-9-12-5-3-4-6-14(12)17/h3-8,18-19H,9H2,1-2H3
• InChIKey: UDKYOMYSPIEDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2-chlorophenyl)methoxy]-3,5-dimethylphenyl}boronic acid
• IUPAC Traditional name: 4-[(2-chlorophenyl)methoxy]-3,5-dimethylphenylboronic acid
• Synonyms: 4-(2′-Chlorobenzyloxy)-3,5-dimethylphenylboronic acid; 4-(2'-CHLOROBENZYLOXY)-3,5-DIMETHYLPHENYLBORONIC ACID; 4-(2′-氯苄氧基)-3,5-二甲基苯基硼酸

Database IDs

• CAS Number: 849052-15-9
• MDL Number: MFCD06411361
• PubChem SID: 24882686; 162236508
• PubChem CID: 16217694

CALCULATED PROPERTIES

• Acid pKa: 8.91487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.615934
• LogD (pH = 7.4): 4.603098
• Log P: 4.6161
• Molar Refractivity: 76.5665 cm^3
• Polarizability: 31.036919 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234-238 °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-H413
• 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): C15H16BClO3

DETAILS

Sigma Aldrich - 645435

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