(3-bromo-5-methylphenyl)boronic acid

• ChemBase ID: 92785
• Molecular Formular: C7H8BBrO2
• Molecular Mass: 214.85222
• Monoisotopic Mass: 213.9800719
• SMILES: B(c1cc(cc(c1)C)Br)(O)O
• Canonical SMILES: Cc1cc(Br)cc(c1)B(O)O
• InChI: InChI=1S/C7H8BBrO2/c1-5-2-6(8(10)11)4-7(9)3-5/h2-4,10-11H,1H3
• InChIKey: KKEPYOBFWSGWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-5-methylphenyl)boronic acid
• IUPAC Traditional name: 3-bromo-5-methylphenylboronic acid
• Synonyms: 3-Bromo-5-methylbenzeneboronic acid 97%; 3-Bromo-5-methylphenylboronic acid; 3-BROMO-5-METHYLPHENYLBORONIC ACID; 3-Bromo-5-methylphenylboronic acid; 3-Bromo-5-methylbenzeneboronic acid; 3-溴-5-甲基苯硼酸

Database IDs

• CAS Number: 849062-36-8
• MDL Number: MFCD06411355
• PubChem SID: 24882678; 162079483
• PubChem CID: 16217686

CALCULATED PROPERTIES

• Acid pKa: 8.692939
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.898523
• LogD (pH = 7.4): 2.8773367
• Log P: 2.8988
• Molar Refractivity: 43.2675 cm^3
• Polarizability: 18.120039 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 276-278°C; 276-278°C; 278-283 °C(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 97%; 98%
• Linear Formula: Br(CH3)C6H3BO2H2

DETAILS

Sigma Aldrich - 645311

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