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

• ChemBase ID: 88069
• Molecular Formular: C10H13BO2
• Molecular Mass: 176.02002
• Monoisotopic Mass: 176.10086006
• SMILES: B1(c2c(cccc2)C)OCCCO1
• Canonical SMILES: Cc1ccccc1B1OCCCO1
• InChI: InChI=1S/C10H13BO2/c1-9-5-2-3-6-10(9)11-12-7-4-8-13-11/h2-3,5-6H,4,7-8H2,1H3
• InChIKey: UIDYFYHQHHMEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methylphenyl)-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(2-methylphenyl)-1,3,2-dioxaborinane
• Synonyms: o-Tolylboronic acid 1,3-propanediol ester; 2-Methylbenzeneboronic acid 1,3-propanediol ester; 2-Methylbenzeneboronic acid, propanediol cyclic ester 95%; 2-甲基苯硼酸 1,3-丙二醇酯

Database IDs

• CAS Number: 163517-56-4
• MDL Number: MFCD06659935
• PubChem SID: 162075109
• PubChem CID: 23005365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4371
• LogD (pH = 7.4): 3.4371
• Log P: 3.4371
• Molar Refractivity: 47.5057 cm^3
• Polarizability: 20.245764 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon/Keep Cold
• 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: 95%