四异硫氰酸硅 | 6544-02-1

• 分子结构分类: 有机化合物 - 有机盐 - 有机金属盐
• 中文名称: 四异硫氰酸硅
• 中文别名: 四异硫氰硅酸酯
• 英文名称: silicon tetraisothiocyanate
• 英文别名: tetra(thiocyanato-N)silane；silicon isothiocyanate；tetraisothiocyanato-silane；Silicium(IV)-isothiocyanat；Tetraisothiocyanato-silan；Siliciumtetraisothiocyanat；Tetraisothiocyanatosilane
• CAS: 6544-02-1
• 化学式: C₄N₄S₄Si
• 分子量: 260.42
• InChiKey: NOGBKWXHNPDHFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.83
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  178
• 氢给体数：
  0
• 氢受体数：
  8

安全信息

• 危险等级：
  8
• 海关编码：
  2931900090

SDS

Tetraisothiocyanatosilane
SAFETY DATA SHEET

---

Section 1. IDENTIFICATION
Product name: Tetraisothiocyanatosilane

---

Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Acute toxicity (Oral) Category 4
Category 4
Acute toxicity (Inhalation)
Skin corrosion/irritation Category 1C
Category 1
Serious eye damage/eye irritation
ENVIRONMENTAL HAZARDS Not classified
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Danger
Hazard statements Harmful if swallowed or if inhaled
Causes severe skin burns and eye damage
Precautionary statements:
Do not breathe dust/fume/gas/mist/vapours/spray.
[Prevention]
Use only outdoors or in a well-ventilated area.
Do not eat, drink or smoke when using this product.
Wash hands thoroughly after handling.
Wear protective gloves/eye protection/face protection.
[Response] IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
breathing. Call a POISON CENTER or doctor/physician if you feel unwell.
IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
if present and easy to do. Continue rinsing.
IF ON SKIN (or hair): Remove/Take off immediately all contaminated clothing. Rinse
skin with water/shower.
Wash contaminated clothing before reuse.
Immediately call a POISON CENTER or doctor/physician.
[Storage] Store locked up.
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government.
Tetraisothiocyanatosilane

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: Tetraisothiocyanatosilane
Percent: >93.0%(T)
CAS Number: 6544-02-1
Synonyms: Silicon Tetraisothiocyanate
Chemical Formula: C4N4S4Si

---

Section 4. FIRST AID MEASURES
Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Inhalation:
Immediately call a POISON CENTER or doctor/physician.
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. Immediately call a POISON CENTER or doctor/physician.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing.Immediately call a POISON CENTER or
doctor/physician.
Ingestion: Immediately call a POISON CENTER or doctor/physician. Rinse mouth. Do NOT
induce vomiting.
A rescuer should wear personal protective equipment, such as rubber gloves and air-
Protection of first-aiders:
tight goggles.

---

Section 5. FIRE-FIGHTING MEASURES
Suitable extinguishing Dry chemical, foam, water spray, carbon dioxide.
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
Special protective When extinguishing fire, be sure to wear personal protective equipment.
equipment for firefighters:

---

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use extra personal protective equipment (P3 filter respirator for toxic particles). Keep
protective equipment and people away from and upwind of spill/leak. Entry to non-involved personnel should
emergency procedures: be controlled around the leakage area by roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

---

Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a closed system if possible. Use a local exhaust if dust or aerosol will be
generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store under inert gas.
Protect from moisture.
Store locked up.
Store away from incompatible materials such as oxidizing agents.
Moisture-sensitive
Tetraisothiocyanatosilane

---

Section 7. HANDLING AND STORAGE
Packaging material: Comply with laws.

---

Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator, self-contained breathing apparatus(SCBA), supplied air respirator,
etc. Use respirators approved under appropriate government standards and follow
local and national regulations.
Hand protection: Impervious gloves.
Eye protection: Safety goggles. A face-shield, if the situation requires.
Skin and body protection: Impervious protective clothing. Protective boots, if the situation requires.

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
Form: Crystal- Powder
Colour: Slightly pale yellow - Yellow
Odour: No data available
pH: No data available
Melting point/freezing point:No data available
Boiling point/range: No data available
Flash point: No data available
Flammability or explosive
limits:
No data available
Lower:
Upper: No data available
>1
Vapour density:
Relative density: No data available
Solubility(ies):
[Water] No data available
[Other solvents] No data available

---

Section 10. STABILITY AND REACTIVITY
Chemical stability: Stable under proper conditions.
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Nitrogen oxides (NOx), Sulfur oxides, Silicon
products: oxides

---

Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
No data available
Serious eye
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
NTP = No data available
Reproductive toxicity: No data available

---

Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
No data available
Fish:
Crustacea: No data available
No data available
Algae:
Persistence / degradability: No data available
Tetraisothiocyanatosilane

---

Section 12. ECOLOGICAL INFORMATION
Bioaccumulative No data available
potential(BCF):
Mobility in soil
No data available
Log Pow:
Soil adsorption (Koc): No data available
No data available
Henry's Law
constant(PaM3/mol):

---

Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.

---

Section 14. TRANSPORT INFORMATION
8: Corrosive.
Hazards Class:
UN-No: 1759
Corrosive solid, n.o.s.
Proper shipping name:
Packing group: III

---

Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  四异硫氰酸硅 在 CH₃OH 作用下， 生成 isothiocyanato-trimethoxy-silane
  参考文献：
  名称：

  Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Si: MVol.C, 136, page 377 - 379

  摘要：

  DOI：
• 作为产物：
  描述：

  silver thiocyanate 在 四氯化硅 、 苯 作用下， 生成 四异硫氰酸硅
  参考文献：
  名称：

  Schwingungsspektren und Struktur einiger Thiocyanate des Siliciums

  摘要：

  AbstractEs wurden die RAMAN‐Spektren von (CH3)3SiNCS, Cl3SiNCS, (CH3)2Si(NCS)2 und Si(NCS)4 aufgenommen. Von letzterem wurde auch das IR‐Spektrum im festen Zustande von 280–3000 cm−1 aufgenommen. Die Spektren wurden den Molekelschwingungen zugeordnet. Sie sprechen für eine Isothiocyanatstruktur in allen untersuchten Verbindungen. Bei den Trimethylsilylverbindungen wird durch einen erhöhten Doppelbindungsanteil der SiN‐Bindung die Pseudosymmetrie C3V erreicht.

  DOI：

  10.1002/zaac.19582940110

文献信息

• HIGH-YIELD SYNTHESES OF N-MONO- AND N,N-DI-SUBSTITUTED UREAS AND THIOUREAS FROM SILICON PSEUDOHALIDES
  作者：Roy G. Neville、John J. McGee

  DOI：10.1139/v63-311

  日期：1963.9.1

  thioureas may expediently be synthesized, in essentially theoretical yield, by reacting primary or secondary aliphatic, alicyclic, aralkyl, aromatic, and heterocyclic amines with silicon tetraisocyanate or tetraisothiocyanate, or the corresponding methyl-substituted analogues. The method fails with aromatic amines possessing bulky (e.g. phenyl, bromo), or strongly electronegative (e.g. trifluoromethyl)

  该研究表明，通过使伯或仲脂肪族、脂环族、芳烷基、芳香族和杂环胺与四异氰酸硅或四异硫氰酸酯反应，可以方便地合成 N-单-和 N,N-二-取代的脲和硫脲，基本上是理论产率，或相应的甲基取代类似物。该方法因在芳环的 2- 或 2,6- 位具有庞大（例如苯基、溴）或强电负性（例如三氟甲基）取代基的芳香胺而失败。报告了几种新的取代脲和硫脲的数据，并描述了硅拟卤化物的改进制备程序。
• Synthesis and Structural Characterization of Neutral Hexacoordinate Silicon(IV) Complexes with SiO₂N₄Skeletons
  作者：Stefan Metz、Christian Burschka、Reinhold Tacke

  DOI：10.1002/asia.200800405

  日期：2009.4.6

  Surrounded by six: A series of novel neutral hexacoordinate silicon(IV) complexes with SiO2N4 skeletons, containing two bidentate monoanionic O,N ligands and two monoanionic NCX (X = O, S) ligands, was synthesized. The formation of the title compounds involved some unexpected transformations of the bidentate O,N ligands.

  被六个包围：合成了一系列具有SiO 2 N 4骨架的新型中性六配位硅（IV）配合物，其中包含两个双齿单阴离子O，N配体和两个单阴离子NCX（X = O，S）配体。标题化合物的形成涉及双齿O，N配体的一些意想不到的转化。
• Process for preparing pyridine derivatives
  申请人：John Wyeth & Brother Limited

  公开号：US04000142A1

  公开（公告）日：1976-12-28

  The invention relates to a process for preparing pyridine compounds which have a fused cycloalkane ring containing an amide, thioamide or nitrile group. The process involves treating a metal derivative of the pyridine compound with a silyl isocyanate or isothiocyanate and then subjecting the product to hydrolysis or alcoholysis.

  这项发明涉及一种制备含有酰胺、硫酰胺或腈基团的融合环烷基环的吡啶化合物的方法。该方法涉及将吡啶化合物的金属衍生物与硅烷异氰酸酯或异硫氰酸酯处理，然后将产物经过水解或醇解。
• Synthetic studies on diuretics. 5-(3,3-N,S-substituted-2-propenoyl)-2,3-dihydro-2-benzo(b)furancarboxylic acids.
  作者：Eiichi OHSUGI、Toshihiro FUJIOKA、Hiroshi HARADA、Masuhisa NAKAMURA、Ryozo MAEDA

  DOI：10.1248/cpb.37.1268

  日期：——

  6,7-Dichloro-2,3-dihydro-2-benzo[b]furancarboxylic acid derivatives having a 3,3-N,S-disubstituted-2-propenoyl group at the 5-position were prepared by alkylation of 5-(thiocarbamoyl)acetyl derivatives of the 2,3-dihydro-2-benzo[b]furancarboxylic acid ester or by acetal exchange reaction of 5-[3,3-bis(alkylthio)-2-propenoyl] derivatives. Synthesis of 5-[4 and/or 5-(di)substituted-4-thiazolin-2-ylidene]acetyl-2

  通过将5-（-）烷基化，制备在5-位具有3,3-N，S-二取代-2-丙烯酰基的6,7-二氯-2,3-二氢-2-苯并[b]呋喃羧酸衍生物。 2,3-二氢-2-苯并[b]呋喃羧酸酯的硫代氨基甲酰基）乙酰基衍生物或5- [3,3-双（烷硫基）-2-丙烯酰基]衍生物的缩醛交换反应。还可以通过2-卤代反应来合成5- [4和/或5-（二）取代的4-噻唑啉-2-亚烷基]乙酰基-2,3-二氢-2-苯并[b]呋喃羧酸。在碱的存在下或通过2-[[[6,7-二氯-2-甲氧基羰基-2,3-二氢苯并[b]呋喃-5-基]羰基的硫化物收缩，具有5-乙酰基衍生物的-1-甲氧基乙基异硫氰酸酯）-甲硫基]噻唑溴化物。某些合成的化合物在大鼠和小鼠中显示出强大的利钠尿活性。
• A straightforward synthesis of neutral hexacoordinated silicon(IV) complexes with SiN6 skeleton
  作者：Juan F. Cruz-López、Jesús A. Palacios-Chavez、Joel A. Guajardo-García、Andrés González-García、José E. Báez、Jorge A. López、Luis M. Orozco-Castellanos、Gerardo González-García

  DOI：10.1016/j.ica.2021.120406

  日期：2021.8

  Three neutral hexacoordinate silicon(IV) complexes with SiN6 skeleton were obtained via one-pot synthesis by using tetra(thiocyanato-N)silane, Si(NCS)4 with an equimolar amount of 2,2′-bipyridyl (bipy), 4,4′-dimethyl-2,2′-dipyridyl (dmp) and 1,10-phenanthroline (phen) respectively. The complexes obtained; (bipy)Si(NCS)4 (1), (dmp)Si(NCS)4 (2), and (phen)Si(NCS)4 (3) belong to a family of neutral hexacoordinate

  通过使用等摩尔量的2,2'-联吡啶基（bipy）的四（硫氰酸根合-N）硅烷，Si（NCS）4通过一锅法合成获得了三个具有S iN 6骨架的中性六配位硅（IV）配合物， 4,4'-二甲基-2,2'-联吡啶（dmp）和1,10-菲咯啉（phen）。获得的配合物；（bipy）Si（NCS）4（1），（dmp）Si（NCS）4（2）和（phen）Si（NCS）4（3）属于具有Si N的中性六配位硅（IV）族6个配位框架，其中单晶X射线衍射和29个研究较少Si NMR光谱。通过单晶X射线衍射，溶液1 H，13 C H}，29 Si，固态29 Si CP / MAS NMR光谱对所有配合物进行表征，并使用元素分析确认结构。溶液和固态中配合物1–3的29 Si化学屏蔽的比较表明，所有配合物在DMSO-D 6溶液中都保持硅原子处的六配位。这项工作证明了Si（NCS）4的合成潜力，可通过一锅合成法合成具有Si