2-(4-fluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane

• ChemBase ID: 139701
• Molecular Formular: C11H14BFO2
• Molecular Mass: 208.0370632
• Monoisotopic Mass: 208.10708831
• SMILES: B1(OCC(CO1)(C)C)c1ccc(cc1)F
• Canonical SMILES: CC1(C)COB(OC1)c1ccc(cc1)F
• InChI: InChI=1S/C11H14BFO2/c1-11(2)7-14-12(15-8-11)9-3-5-10(13)6-4-9/h3-6H,7-8H2,1-2H3
• InChIKey: GWWSSPCPSWVJRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
• IUPAC Traditional name: 2-(4-fluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
• Synonyms: 2-(4-Fluorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane; 4-Fluorophenylboronic acid neopentylglycol ester; 2-(4-FLUOROPHENYL)-5,5-DIMETHYL-1,3,2-DIOXABORINANE; 2-(4-氟苯基)-5,5-二甲基-1,3,2-二羟硼; 4-氟苯基硼酸新戊二醇酯

Database IDs

• CAS Number: 225916-39-2
• MDL Number: MFCD05663850
• PubChem SID: 162233949; 24882503
• PubChem CID: 11020077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2173
• LogD (pH = 7.4): 4.2173
• Log P: 4.2173
• Molar Refractivity: 51.4402 cm^3
• Polarizability: 21.81376 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-68 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C11H14BFO2

DETAILS

Sigma Aldrich - 632686

Packaging
1, 5 g in glass bottle