N,N-dimethyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

• ChemBase ID: 147425
• Molecular Formular: C14H22BNO2
• Molecular Mass: 247.14098
• Monoisotopic Mass: 247.17435935
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1ccccc1N(C)C
• Canonical SMILES: CN(c1ccccc1B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)11-9-7-8-10-12(11)16(5)6/h7-10H,1-6H3
• InChIKey: MHFTXKKNHASNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• IUPAC Traditional name: N,N-dimethyl-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• Synonyms: Dimethyl[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]amine; 2-(Dimethylamino)phenylboronic acid pinacol ester; DIMETHYL[2-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]AMINE; 二甲基[2-(4,4,5,5-四甲基-1,3,2-二氧杂硼烷-2-基)苯基]胺; 2-(二甲基氨基)苯硼酸频哪醇酯

Database IDs

• CAS Number: 832114-08-6
• MDL Number: MFCD05864304
• PubChem SID: 162241613
• PubChem CID: 2758658

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.164347
• LogD (pH = 7.4): 4.1647944
• Log P: 4.1648
• Molar Refractivity: 70.1417 cm^3
• Polarizability: 28.832228 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-54 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C14H22BNO2

DETAILS

Sigma Aldrich - 704652

Packaging
1, 5 g in glass bottle