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

• ChemBase ID: 140003
• Molecular Formular: C19H25BO3
• Molecular Mass: 312.211
• Monoisotopic Mass: 312.18967506
• SMILES: B(c1ccccc1COc1c(cccc1C(C)C)C(C)C)(O)O
• Canonical SMILES: OB(c1ccccc1COc1c(cccc1C(C)C)C(C)C)O
• InChI: InChI=1S/C19H25BO3/c1-13(2)16-9-7-10-17(14(3)4)19(16)23-12-15-8-5-6-11-18(15)20(21)22/h5-11,13-14,21-22H,12H2,1-4H3
• InChIKey: HPQFMTHWDXHLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1072951-64-4
• MDL Number: MFCD08705265
• PubChem SID: 162234248; 24884821
• PubChem CID: 16218177

CALCULATED PROPERTIES

• Acid pKa: 8.624529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.551376
• LogD (pH = 7.4): 5.5266786
• Log P: 5.5517
• Molar Refractivity: 90.0609 cm^3
• Polarizability: 36.556583 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 109-116 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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): C19H25BO3

DETAILS

Sigma Aldrich - 666823

General description
May contain varying amounts of anhydride
Packaging
2, 10 g in glass bottle