(3,5-dimethylphenyl)boronic acid

• ChemBase ID: 10036
• Molecular Formular: C8H11BO2
• Molecular Mass: 149.98274
• Monoisotopic Mass: 150.08520999
• SMILES: c1(cc(cc(c1)B(O)O)C)C
• Canonical SMILES: OB(c1cc(C)cc(c1)C)O
• InChI: InChI=1S/C8H11BO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5,10-11H,1-2H3
• InChIKey: DJGHSJBYKIQHIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethylphenyl)boronic acid
• IUPAC Traditional name: 3,5-dimethylphenylboronic acid
• Synonyms: 3,5-Dimethylphenylboronic acid; 3,5-Dimethylphenylboronic acid; 3,5-Dimethylbenzeneboronic acid; (3,5-dimethylphenyl)boronic acid; 3,5-Dimethylphenylboronic acid; 3,5-Dimethylbenzeneboronic acid; 3,5-二甲基苯硼酸

Database IDs

• CAS Number: 172975-69-8
• EC Number: 000-000-0
• MDL Number: MFCD00185689
• Beilstein Number: 7368658
• PubChem SID: 24871545; 160973343
• PubChem CID: 2734349

CALCULATED PROPERTIES

• Acid pKa: 8.793289
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.57398
• LogD (pH = 7.4): 2.557079
• Log P: 2.5742
• Molar Refractivity: 40.6859 cm^3
• Polarizability: 17.063717 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235-237°C; 261-265 °C(lit.); 264 - 265°C
• Hydrophobicity(logP): 2.593

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 95%; 97%; 98%
• Linear Formula: (CH3)2C6H3B(OH)2

DETAILS

Sigma Aldrich - 480088

Other Notes
Contains varying amounts of anhydride
Packaging
5, 25 g in glass bottle