3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

• ChemBase ID: 144482
• Molecular Formular: C12H14BNO2
• Molecular Mass: 215.05606
• Monoisotopic Mass: 215.11175909
• SMILES: B1(OCC(CO1)(C)C)c1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)B1OCC(CO1)(C)C
• InChI: InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-5-3-4-10(6-11)7-14/h3-6H,8-9H2,1-2H3
• InChIKey: RTYUBKQTFNAFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
• IUPAC Traditional name: 3-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
• Synonyms: 2-(3-Cyanophenyl)-5,5′-dimethyl-1,3,2-dioxaborinane; (3-Cyanophenyl)boronic acid, neopentyl glycol ester; 2-(3-氰苯基)-5,5′-二甲基-1,3,2-二氧杂硼烷; 3-氰基苯硼酸新戊二醇酯

Database IDs

• CAS Number: 214360-45-9
• MDL Number: MFCD09750437
• PubChem SID: 162238697; 24883805
• PubChem CID: 16217900

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8928
• LogD (pH = 7.4): 3.8928
• Log P: 3.8928
• Molar Refractivity: 56.9454 cm^3
• Polarizability: 23.98743 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%
• Empirical Formula (Hill Notation): C12H14O2BN

DETAILS

Sigma Aldrich - 651168

Packaging
1 g in glass bottle
250 mg in glass bottle