[4-(3,5-dimethoxyphenoxymethyl)-3,5-dimethylphenyl]boronic acid

• ChemBase ID: 141194
• Molecular Formular: C17H21BO5
• Molecular Mass: 316.15664
• Monoisotopic Mass: 316.14820417
• SMILES: B(c1cc(c(c(c1)C)COc1cc(cc(c1)OC)OC)C)(O)O
• Canonical SMILES: COc1cc(OCc2c(C)cc(cc2C)B(O)O)cc(c1)OC
• InChI: InChI=1S/C17H21BO5/c1-11-5-13(18(19)20)6-12(2)17(11)10-23-16-8-14(21-3)7-15(9-16)22-4/h5-9,19-20H,10H2,1-4H3
• InChIKey: KSHLSSLREUYDHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(3,5-dimethoxyphenoxymethyl)-3,5-dimethylphenyl]boronic acid
• IUPAC Traditional name: 4-(3,5-dimethoxyphenoxymethyl)-3,5-dimethylphenylboronic acid
• Synonyms: 3,5-Dimethyl-4-(3′,5′-dimethoxybenzyloxy)phenylboronic acid; 3,5-二甲基-4-(3′,5′-二甲氧基苄氧基)苯硼酸

Database IDs

• CAS Number: 1072951-94-0
• MDL Number: MFCD08276774
• PubChem SID: 162235429; 24883697
• PubChem CID: 16217878

CALCULATED PROPERTIES

• Acid pKa: 8.783095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.592475
• LogD (pH = 7.4): 3.5751805
• Log P: 3.5927
• Molar Refractivity: 84.6881 cm^3
• Polarizability: 34.205006 Å^3
• Polar Surface Area: 68.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 °C (dec.)

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
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C17H21BO5

DETAILS

Sigma Aldrich - 652121

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