{4-[2,6-bis(propan-2-yl)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 140051
• Molecular Formular: C19H25BO3
• Molecular Mass: 312.211
• Monoisotopic Mass: 312.18967506
• SMILES: B(c1ccc(cc1)COc1c(cccc1C(C)C)C(C)C)(O)O
• Canonical SMILES: CC(c1cccc(c1OCc1ccc(cc1)B(O)O)C(C)C)C
• InChI: InChI=1S/C19H25BO3/c1-13(2)17-6-5-7-18(14(3)4)19(17)23-12-15-8-10-16(11-9-15)20(21)22/h5-11,13-14,21-22H,12H2,1-4H3
• InChIKey: IYHHUWVULUSILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2,6-bis(propan-2-yl)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 4-(2,6-diisopropylphenoxymethyl)phenylboronic acid
• Synonyms: 4-[(2′,6′-Diisopropylphenoxy)methyl]phenylboronic acid; 4-[(2′,6′-二异丙基苯氧基)甲基]苯硼酸

Database IDs

• CAS Number: 1072951-63-3
• MDL Number: MFCD08276829
• PubChem SID: 24884565; 162234296
• PubChem CID: 16218135

CALCULATED PROPERTIES

• Acid pKa: 8.746438
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.551455
• LogD (pH = 7.4): 5.532671
• Log P: 5.5517
• Molar Refractivity: 90.0609 cm^3
• Polarizability: 36.556065 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 186-192 °C

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C19H25BO3

DETAILS

Sigma Aldrich - 662038

Other Notes
Contains varying amounts of anhydride
Packaging
2, 10 g in glass bottle