ethyl 2-(1,3,2-dioxaborinan-2-yl)benzoate

• ChemBase ID: 88103
• Molecular Formular: C12H15BO4
• Molecular Mass: 234.0561
• Monoisotopic Mass: 234.10633936
• SMILES: B1(c2c(cccc2)C(=O)OCC)OCCCO1
• Canonical SMILES: CCOC(=O)c1ccccc1B1OCCCO1
• InChI: InChI=1S/C12H15BO4/c1-2-15-12(14)10-6-3-4-7-11(10)13-16-8-5-9-17-13/h3-4,6-7H,2,5,8-9H2,1H3
• InChIKey: WDJJRUITQLOHBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1,3,2-dioxaborinan-2-yl)benzoate
• IUPAC Traditional name: ethyl 2-(1,3,2-dioxaborinan-2-yl)benzoate
• Synonyms: Ethyl 2-(1,3,2-dioxaborinan-2-yl)benzoate; Ethyl 2-boronobenzoate 1,3-propanediol ester; 2-(Ethoxycarbonyl)benzeneboronic acid 1,3-propanediol ester; Ethyl 2-boronobenzoate, propanediol cyclic ester; 2-(Ethoxycarbonyl)benzeneboronic acid, propanediol cyclic ester 95%; 2-(乙氧基羰基)苯硼酸 1,3-丙二醇酯

Database IDs

• CAS Number: 850567-60-1
• MDL Number: MFCD06659932
• PubChem SID: 162075143
• PubChem CID: 44119141

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.46
• LogD (pH = 7.4): 3.46
• Log P: 3.46
• Molar Refractivity: 59.2384 cm^3
• Polarizability: 24.742765 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37-60
• 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: 95%; 97%