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

• ChemBase ID: 88073
• Molecular Formular: C11H13BO2
• Molecular Mass: 188.03072
• Monoisotopic Mass: 188.10086006
• SMILES: B1(c2c(cccc2)C=C)OCCCO1
• Canonical SMILES: C=Cc1ccccc1B1OCCCO1
• InChI: InChI=1S/C11H13BO2/c1-2-10-6-3-4-7-11(10)12-13-8-5-9-14-12/h2-4,6-7H,1,5,8-9H2
• InChIKey: YDSCLPUPBPJGNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethenylphenyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(2-ethenylphenyl)-1,3,2-dioxaborinane
• Synonyms: Styrene-2-boronic acid 1,3-propanediol ester; 2-Vinylbenzeneboronic acid 1,3-propanediol ester; 2-Vinylbenzeneboronic acid, propanediol cyclic ester 95%; 2-乙烯基苯硼酸 1,3-丙二醇酯

Database IDs

• CAS Number: 850567-61-2
• MDL Number: MFCD06659933
• PubChem SID: 162075113
• PubChem CID: 44119139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8664
• LogD (pH = 7.4): 3.8664
• Log P: 3.8664
• Molar Refractivity: 52.1508 cm^3
• Polarizability: 22.008455 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• 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%