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

• ChemBase ID: 142308
• Molecular Formular: C15H16BClO3
• Molecular Mass: 290.54974
• Monoisotopic Mass: 290.08810245
• SMILES: B(c1cc(c(c(c1)C)OCc1ccc(cc1)Cl)C)(O)O
• Canonical SMILES: Clc1ccc(cc1)COc1c(C)cc(cc1C)B(O)O
• InChI: InChI=1S/C15H16BClO3/c1-10-7-13(16(18)19)8-11(2)15(10)20-9-12-3-5-14(17)6-4-12/h3-8,18-19H,9H2,1-2H3
• InChIKey: MBKKDZFJTODELM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 849062-38-0
• MDL Number: MFCD06411357
• PubChem SID: 162236538; 24882681
• PubChem CID: 16217689

CALCULATED PROPERTIES

• Acid pKa: 8.914911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.615934
• LogD (pH = 7.4): 4.603099
• Log P: 4.6161
• Molar Refractivity: 76.5665 cm^3
• Polarizability: 31.030819 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-100 °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 - 645354

Other Notes
Contains varying amounts of anhydride.
Packaging
1, 5 g in glass bottle