3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile

• ChemBase ID: 141588
• Molecular Formular: C12H11BN2O4
• Molecular Mass: 258.03774
• Monoisotopic Mass: 258.08118724
• SMILES: B1(OC(=O)CN(CC(=O)O1)C)c1cccc(c1)C#N
• Canonical SMILES: N#Cc1cccc(c1)B1OC(=O)CN(CC(=O)O1)C
• InChI: InChI=1S/C12H11BN2O4/c1-15-7-11(16)18-13(19-12(17)8-15)10-4-2-3-9(5-10)6-14/h2-5H,7-8H2,1H3
• InChIKey: RMNLMKOJDVKOHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
• IUPAC Traditional name: 3-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile
• Synonyms: 3-(6-Methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)benzonitrile; 3-Cyanophenylboronic acid MIDA ester; 3-(6-甲基-4,8-二氧-1,3,6,2-二氧氮杂硼烷-2-基)苯甲腈; 3-氰基苯硼酸 MIDA 酯

Database IDs

• CAS Number: 1257738-14-9
• MDL Number: MFCD11215222
• PubChem SID: 162235822
• PubChem CID: 71310656

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9851358
• LogD (pH = 7.4): 1.9900372
• Log P: 1.9901
• Molar Refractivity: 61.498 cm^3
• Polarizability: 25.694307 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 256-260 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H11BN2O4

DETAILS

Sigma Aldrich - 698024

Packaging
1, 5 g in glass bottle
Application
Suzuki Cross-Coupling with MIDA Boronates