2-(2-methoxyphenyl)-1,3,2-dioxaborinane

• ChemBase ID: 88074
• Molecular Formular: C10H13BO3
• Molecular Mass: 192.01942
• Monoisotopic Mass: 192.09577468
• SMILES: B1(c2c(cccc2)OC)OCCCO1
• Canonical SMILES: COc1ccccc1B1OCCCO1
• InChI: InChI=1S/C10H13BO3/c1-12-10-6-3-2-5-9(10)11-13-7-4-8-14-11/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: DMLJJKWGSAIDFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(2-methoxyphenyl)-1,3,2-dioxaborinane
• Synonyms: 2-Methoxybenzeneboronic acid, propanediol cyclic ester 97%; 2-Methoxybenzeneboronic acid 1,3-propanediol ester; 2-(2-Methoxyphenyl)-1,3,2-dioxaborinane; 2-甲氧基苯硼酸 1,3-丙二醇酯

Database IDs

• CAS Number: 141522-26-1
• MDL Number: MFCD06659934
• PubChem SID: 162075114
• PubChem CID: 15152057

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7172
• LogD (pH = 7.4): 2.7172
• Log P: 2.7172
• Molar Refractivity: 48.9277 cm^3
• Polarizability: 20.991787 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-60°C; 56-60°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%