3-chloro-N,N-bis(trimethylsilyl)aniline

• ChemBase ID: 148864
• Molecular Formular: C12H22ClNSi2
• Molecular Mass: 271.93378
• Monoisotopic Mass: 271.09793045
• SMILES: C[Si](C)(C)N(c1cccc(c1)Cl)[Si](C)(C)C
• Canonical SMILES: Clc1cccc(c1)N([Si](C)(C)C)[Si](C)(C)C
• InChI: InChI=1S/C12H22ClNSi2/c1-15(2,3)14(16(4,5)6)12-9-7-8-11(13)10-12/h7-10H,1-6H3
• InChIKey: QFZHUSXLYYOLGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N,N-bis(trimethylsilyl)aniline
• IUPAC Traditional name: 3-chloro-N,N-bis(trimethylsilyl)aniline
• Synonyms: 3-Chloro-N,N-bis(trimethylsilyl)aniline; 3-氯-N,N-双(三甲基甲硅烷基)苯胺

Database IDs

• CAS Number: 7522-27-2
• MDL Number: MFCD00134355
• PubChem SID: 24863099; 162243036
• PubChem CID: 4641096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0268
• LogD (pH = 7.4): 5.0268
• Log P: 5.0268
• Molar Refractivity: 68.9781 cm^3
• Polarizability: 30.24477 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 85 °C/0.4 mmHg(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 0.981 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: ClC6H4N[Si(CH3)3]2

DETAILS

Sigma Aldrich - 371327

Application
Suitable for preparation of the corresponding Grignard reagent.
Packaging
5 g in glass bottle