(3-methylphenyl)boronic acid

• ChemBase ID: 9648
• Molecular Formular: C7H9BO2
• Molecular Mass: 135.95616
• Monoisotopic Mass: 136.06955993
• SMILES: c1(cc(ccc1)B(O)O)C
• Canonical SMILES: Cc1cccc(c1)B(O)O
• InChI: InChI=1S/C7H9BO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5,9-10H,1H3
• InChIKey: BJQCPCFFYBKRLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methylphenyl)boronic acid
• IUPAC Traditional name: 3-methylphenylboronic acid
• Synonyms: 3-Methylphenyl boronic acid; 3-Tolylboronic acid; 3-Methylbenzeneboronic acid; 3-Tolylboronic acid; m-Boronotoluene; m-Methylbenzeneboronic acid; m-Methylphenylboronic acid; m-Tolueneboronic acid; m-Tolyldihydroxyborane; 3-Methylphenylboronic acid; m-Tolylboronic acid; (3-methylphenyl)boronic acid; m-Tolylboronic acid; 3-Methylbenzeneboronic acid; 3-Methylphenylboronic acid; (3-methylphenyl)boranediol; 3-Methylbenzeneboronic acid; 3-甲基苯硼酸; 间甲基苯硼酸; 3-甲基苯硼酸

Database IDs

• CAS Number: 17933-03-8
• EC Number: 000-000-0
• MDL Number: MFCD00040198
• Beilstein Number: 2935968
• PubChem SID: 24864528; 160972955
• PubChem CID: 2733950

CALCULATED PROPERTIES

• Acid pKa: 8.776138
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1067715
• LogD (pH = 7.4): 2.0892034
• Log P: 2.107
• Molar Refractivity: 35.6447 cm^3
• Polarizability: 15.298083 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-162°C; 160-162 °C(lit.); 69-71°C; ca 160-162°C
• Hydrophobicity(logP): 2.094

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: ED7788888
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CH3C6H4B(OH)2

DETAILS

Sigma Aldrich - 393614

Packaging
1, 5 g in glass bottle