2-phenyl-1,3,2-dioxaborinane

• ChemBase ID: 149106
• Molecular Formular: C9H11BO2
• Molecular Mass: 161.99344
• Monoisotopic Mass: 162.08520999
• SMILES: B1(OCCCO1)c1ccccc1
• Canonical SMILES: C1COB(OC1)c1ccccc1
• InChI: InChI=1S/C9H11BO2/c1-2-5-9(6-3-1)10-11-7-4-8-12-10/h1-3,5-6H,4,7-8H2
• InChIKey: QLWMDSAMEIJLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-phenyl-1,3,2-dioxaborinane
• Synonyms: 2-Phenyl-1,3,2-dioxaborinane; Phenyl boronic acid glycol ester; Phenylboronic acid 1,3-propanediol ester; 2-PHENYL-1,3,2-DIOXABORINANE; 2-苯基-1,3,2-二氧杂硼烷; 苯基硼酸乙二醇酯; 苯基硼酸1,3-丙二醇酯

Database IDs

• CAS Number: 4406-77-3
• MDL Number: MFCD00075228
• PubChem SID: 24860929; 162243274
• PubChem CID: 642685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9699
• LogD (pH = 7.4): 2.9699
• Log P: 2.9699
• Molar Refractivity: 42.4645 cm^3
• Polarizability: 18.479183 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106 °C/2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.077 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.528(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C9H11BO2

DETAILS

Sigma Aldrich - 341339

Packaging
1, 5 g in glass bottle