(2-methoxyphenyl)boronic acid

• ChemBase ID: 9448
• Molecular Formular: C7H9BO3
• Molecular Mass: 151.95556
• Monoisotopic Mass: 152.06447455
• SMILES: c1ccc(c(c1)B(O)O)OC
• Canonical SMILES: COc1ccccc1B(O)O
• InChI: InChI=1S/C7H9BO3/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
• InChIKey: ROEQGIFOWRQYHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-methoxyphenylboronic acid
• Synonyms: (2-Methoxyphenyl)boric acid; o-Methoxybenzeneboronic acid; o-Anisylboronic acid; o-Methoxyphenylboronic acid; 2-Methoxyphenylboronic acid; (2-methoxyphenyl)boronic acid; 2-Methoxyphenylboronic acid; (2-methoxyphenyl)boranediol; 2-Boronoanisole; 2-Methoxyphenylboronic acid; 2-Methoxybenzeneboronic acid; 2-Methoxybenzeneboronic acid; 邻甲氧基苯硼酸; 2-甲氧基苯基硼酸; 2-甲氧基苯硼酸

Database IDs

• CAS Number: 1395388; 5720-06-9; 5720/6/9
• MDL Number: MFCD00236047
• Beilstein Number: 3030981
• PubChem SID: 24868169; 160972755
• PubChem CID: 2733958

CALCULATED PROPERTIES

• Acid pKa: 8.423333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.386585
• LogD (pH = 7.4): 1.3479787
• Log P: 1.3871
• Molar Refractivity: 37.0667 cm^3
• Polarizability: 16.05375 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C; 105-107°C; 105-110 °C(lit.); 109 - 110°C
• Hydrophobicity(logP): 1.514

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%; 97%; 98%
• Linear Formula: CH3OC6H4B(OH)2

DETAILS

Sigma Aldrich - 445231

包装
1, 5 g in glass bottle