{3-[5-methyl-2-(propan-2-yl)phenoxymethyl]phenyl}boronic acid

• ChemBase ID: 140054
• Molecular Formular: C17H21BO3
• Molecular Mass: 284.15784
• Monoisotopic Mass: 284.15837493
• SMILES: B(c1cccc(c1)COc1cc(ccc1C(C)C)C)(O)O
• Canonical SMILES: Cc1ccc(c(c1)OCc1cccc(c1)B(O)O)C(C)C
• InChI: InChI=1S/C17H21BO3/c1-12(2)16-8-7-13(3)9-17(16)21-11-14-5-4-6-15(10-14)18(19)20/h4-10,12,19-20H,11H2,1-3H3
• InChIKey: AABBYGNTCONFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[5-methyl-2-(propan-2-yl)phenoxymethyl]phenyl}boronic acid
• IUPAC Traditional name: 3-(2-isopropyl-5-methylphenoxymethyl)phenylboronic acid
• Synonyms: 3-[(2-Isopropyl-5-methylphenoxy)methyl]phenylboronic acid; 3-[(2-异丙基-5-甲基苯氧基)甲基]苯硼酸

Database IDs

• CAS Number: 1072951-74-6
• MDL Number: MFCD08276820
• PubChem SID: 162234299; 24884548
• PubChem CID: 16218123

CALCULATED PROPERTIES

• Acid pKa: 8.722522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.824641
• LogD (pH = 7.4): 4.804818
• Log P: 4.8249
• Molar Refractivity: 80.9113 cm^3
• Polarizability: 32.865955 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-140 °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): C17H21BO3

DETAILS

Sigma Aldrich - 661848

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