3-(trichlorosilyl)propanenitrile

• ChemBase ID: 156778
• Molecular Formular: C3H4Cl3NSi
• Molecular Mass: 188.51506
• Monoisotopic Mass: 186.91785871
• SMILES: C(C[Si](Cl)(Cl)Cl)C#N
• Canonical SMILES: N#CCC[Si](Cl)(Cl)Cl
• InChI: InChI=1S/C3H4Cl3NSi/c4-8(5,6)3-1-2-7/h1,3H2
• InChIKey: OLBGECWYBGXCNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trichlorosilyl)propanenitrile
• IUPAC Traditional name: 3-trichlorosilylpropionitrile
• Synonyms: (2-Cyanoethyl)trichlorosilane; 3-(Trichlorosilyl)propionitrile; Trichloro(2-cyanoethyl)silane; 2-氰乙基三氯硅烷; 3-(三氯甲硅烷基)丙腈; 三氯(2-氰乙基)硅烷

Database IDs

• CAS Number: 1071-22-3
• EC Number: 213-986-4
• MDL Number: MFCD00039493
• Beilstein Number: 906877
• PubChem SID: 162250915; 24857172
• PubChem CID: 14061

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4904
• LogD (pH = 7.4): 1.4904
• Log P: 1.4904
• Molar Refractivity: 33.6213 cm^3
• Polarizability: 14.79378 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 °C(lit.)
• Boiling Point: 109 °C/30 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C

Safety Information

• RTECS: UG4900000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2987
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-22-24
• Safety Statements: 26-36/37/39-43-45-Neverusewater.
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H315-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2987 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C3H4Cl3NSi