4-(tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile

• ChemBase ID: 99506
• Molecular Formular: C10H18BNO2
• Molecular Mass: 195.06642
• Monoisotopic Mass: 195.14305922
• SMILES: O1B(OC(C1(C)C)(C)C)CCCC#N
• Canonical SMILES: N#CCCCB1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C10H18BNO2/c1-9(2)10(3,4)14-11(13-9)7-5-6-8-12/h5-7H2,1-4H3
• InChIKey: LVMSRWXPZLRTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile
• IUPAC Traditional name: 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)butanenitrile
• Synonyms: 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)butyronitrile; 3-Cyanoprop-1-ylboronic acid, pinacol ester; 3-Cyano-1-propylboronic acid pinacol ester; 3-氰基-1-丙基硼酸频哪酯

Database IDs

• CAS Number: 238088-16-9
• MDL Number: MFCD09953480
• PubChem SID: 162085771
• PubChem CID: 11183176

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0364
• LogD (pH = 7.4): 2.0364
• Log P: 2.0364
• Molar Refractivity: 50.4658 cm^3
• Polarizability: 21.630016 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4370

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%