5,5-dimethyl-2-phenyl-1,3,2-dioxaborinane

• ChemBase ID: 139572
• Molecular Formular: C11H15BO2
• Molecular Mass: 190.0466
• Monoisotopic Mass: 190.11651012
• SMILES: B1(OCC(CO1)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)COB(OC1)c1ccccc1
• InChI: InChI=1S/C11H15BO2/c1-11(2)8-13-12(14-9-11)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3
• InChIKey: FQMSNYZDFMWLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dimethyl-2-phenyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 5,5-dimethyl-2-phenyl-1,3,2-dioxaborinane
• Synonyms: (5,5-Dimethyl-2-phenyl-1,3,2-dioxaborinane; Phenyl boronic acid neopentylglycol ester; Phenylboronic acid neopentylglycol ester; 5,5-DIMETHYL-2-PHENYL-1,3,2-DIOXABORINANE; 5,5-二甲基-2-苯基-1,3,2-二氧杂硼烷; 苯硼酸新戊烷乙二醇酯; 苯硼酸新戊烷乙二醇酯

Database IDs

• CAS Number: 5123-13-7
• MDL Number: MFCD05663851
• PubChem SID: 162233820; 24882502
• PubChem CID: 11788741

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0778
• LogD (pH = 7.4): 4.0778
• Log P: 4.0778
• Molar Refractivity: 51.2238 cm^3
• Polarizability: 22.169382 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H15BO2

DETAILS

Sigma Aldrich - 632678

Packaging
5 g in glass bottle