4-[dichloro(methyl)silyl]butanenitrile

• ChemBase ID: 152226
• Molecular Formular: C5H9Cl2NSi
• Molecular Mass: 182.12316
• Monoisotopic Mass: 180.98813119
• SMILES: C[Si](CCCC#N)(Cl)Cl
• Canonical SMILES: N#CCCC[Si](Cl)(Cl)C
• InChI: InChI=1S/C5H9Cl2NSi/c1-9(6,7)5-3-2-4-8/h2-3,5H2,1H3
• InChIKey: UIFBMBZYGZSWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[dichloro(methyl)silyl]butanenitrile
• IUPAC Traditional name: 4-[dichloro(methyl)silyl]butanenitrile
• Synonyms: (3-Cyanopropyl)dichloro-methylsilane; (3-Cyanopropyl)methyl-dichlorosilane; 4-(Methyldichlorosilyl)butyronitrile; Dichloro(3-cyanopropyl)methylsilane; (3-氰基丙基)二氯-甲基硅烷; (3-氰基丙基)甲基二氯硅烷; 4-(甲基二氯甲硅烷基)丁腈; 二氯(3-氰基丙基)甲基硅烷

Database IDs

• CAS Number: 1190-16-5
• EC Number: 214-717-3
• MDL Number: MFCD00019889
• Beilstein Number: 1750770
• PubChem SID: 24857219; 162246371
• PubChem CID: 14479

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0663
• LogD (pH = 7.4): 1.0663
• Log P: 1.0663
• Molar Refractivity: 38.5993 cm^3
• Polarizability: 16.457329 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79 °C/1 mmHg(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.150 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.458

Safety Information

• RTECS: ET9100000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2987
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2987 8/PG 2

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C5H9Cl2NSi

DETAILS

Sigma Aldrich - 28556

Packaging
5 mL in glass bottle