N-苄基-1H-苯并三唑-1-硫代甲酰胺 | 690634-11-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并三唑类
• 中文名称: N-苄基-1H-苯并三唑-1-硫代甲酰胺
• 中文别名: 苯并三唑-1-羧硫代酸苄胺
• 英文名称: benzotriazole-1-carbothioic acid benzylamide
• 英文别名: 1-(benzylthiocarbamoyl)benzotriazole；N-Benzyl-1H-benzotriazole-1-carbothioamide；N-benzylbenzotriazole-1-carbothioamide
• CAS: 690634-11-8
• 化学式: C₁₄H₁₂N₄S
• 分子量: 268.342
• InChiKey: ANAZVFTXAPJJLT-UHFFFAOYSA-N

物化性质

• 熔点：
  112-116 °C(lit.)
• 沸点：
  451.9±38.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  74.8
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S36/37
• 危险类别码：
  R22
• 海关编码：
  2933990090
• WGK Germany：
  3

SDS

---

Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : N-Benzyl-1H-benzotriazole-1-carbothioamide
CAS-No. : 690634-11-8
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

---

Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Acute toxicity, Oral (Category 4)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Harmful if swallowed.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
Precautionary statement(s) none
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R22 Harmful if swallowed.
S-phrase(s)
S36/37 Wear suitable protective clothing and gloves.
Other hazards - none

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : Benzotriazole-1-carbothioic acid benzylamide
N-(Phenylmethyl)-1H-benzotriazole-1-carbothioamide
Formula : C14H12N4S
Molecular Weight : 268,34 g/mol
Component Concentration
N-Benzyl-1H-benzotriazole-1-carbothioamide
CAS-No. 690634-11-8 -

---

Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

---

Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Sulphur oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

---

Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

---

Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Recommended storage temperature: 2 - 8 °C
Specific end uses
no data available

---

Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 112 - 116 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 2,406
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

---

Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

---

Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
The preceding data, or interpretation of data, was determined using Quantitative Structure Activity
Relationship (QSAR) modeling. Prolonged or repeated exposure may cause allergic reactions in certain
sensitive individuals.
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion Harmful if swallowed.
Skin
May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

---

Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

---

Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

---

Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

---

---

SECTION 15 - REGULATORY INFORMATION
N/A

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N-苄基-1H-苯并三唑-1-硫代甲酰胺 在 sodium carbonate 、 氯化铵 作用下， 以 乙腈 为溶剂， 反应 1.0h， 以95%的产率得到N-苄基硫脲
  参考文献：
  名称：

  硫代氨基甲酰基苯并三唑的蒸汽消化和机械化学胺化法合成单取代硫脲

  摘要：

  通过安全的氨气蒸气消化合成法，将硫代氨基甲酰基苯并三唑作为安全，易处理的异硫氰酸酯等同物，定量地转化为N-单取代的硫脲。这个简单但及时的过程提供了一个综合平台...

  DOI：

  10.1039/c6gc00089d
• 作为产物：
  描述：

  二(1-苯并三唑基)甲硫酮 、 苄胺 以 二氯甲烷 为溶剂， 生成 N-苄基-1H-苯并三唑-1-硫代甲酰胺
  参考文献：
  名称：

  Convenient one-pot synthesis of 5-(substituted amino)-1,2,3,4-thiatriazoles

  摘要：

  5-（取代氨基）-1,2,3,4-噻二唑类化合物 15a–15i 可以通过一锅法从双(1H-苯并三唑-1-基)甲硫醚和胺类化合物方便地合成，产率为73-97%。

  DOI：

  10.1135/cccc2009015

文献信息

• 1-(Alkyl/Arylthiocarbamoyl)benzotriazoles as Stable Isothiocyanate Equivalents:  Synthesis of Di- and Trisubstituted Thioureas
  作者：Alan R. Katritzky、Stephane Ledoux、Rachel M. Witek、Satheesh K. Nair

  DOI：10.1021/jo035680d

  日期：2004.4.1

  1-(Alkyl/arylthiocarbamoyl)benzotriazoles 4a−i were synthesized in yields of 91−99% from bis(benzotriazolyl)methanethione (3). Reagents 4a−g were then used as isothiocyanate equivalents for the efficient synthesis of 10 secondary and 14 tertiary thioureas in high-yielding, convenient processes.

  从双（苯并三唑基）甲烷硫酮（3）合成1-（烷基/芳基硫代氨基甲酰基）苯并三唑4a - i的产率为91-99％。然后将试剂4a - g用作异硫氰酸酯等效物，以高产率，方便的方法有效合成10个仲和14个叔硫脲。
• The Preparation of 1,2,3-Trisubstituted Guanidines
  作者：Alan R. Katritzky、Niveen M. Khashab、Sergey Bobrov

  DOI：10.1002/hlca.200590131

  日期：2005.7

  diverse amines by use of the new reagent classes (bis-benzotriazol-1-yl-methylene)amines 13a–13f and benzotriazole-1-carboxamidines 17a–17i is described. The preparation is described for a variety of both acyclic and cyclic 1,2,3-trisubstituted guanidines in high yields.

  本文介绍了一种操作简便，有效的基于苯并三唑的方法，该方法通过使用新的试剂类别（双-苯并三唑-1-基-亚甲基）胺13a - 13f和苯并三唑-1-甲17 17a - 17i来对多种胺进行胍基化。以高收率描述了用于多种无环和环状1,2,3-三取代胍的制备方法。
• Convenient one-pot synthesis of 5-(substituted amino)-1,2,3,4-thiatriazoles
  作者：Alan R. Katritzky、Geeta Meher、Tamari Narindoshvili

  DOI：10.1135/cccc2009015

  日期：——

  5-(Substituted amino)-1,2,3,4-thiatriazoles 15a–15i were conveniently synthesized in 73–97% yields in a one-pot procedure from bis(1H-benzotriazol-1-yl)methanethione and amines.

  5-（取代氨基）-1,2,3,4-噻二唑类化合物 15a–15i 可以通过一锅法从双(1H-苯并三唑-1-基)甲硫醚和胺类化合物方便地合成，产率为73-97%。
• Synthesis of monosubstituted thioureas by vapour digestion and mechanochemical amination of thiocarbamoyl benzotriazoles
  作者：Mateja Đud、Oxana V. Magdysyuk、Davor Margetić、Vjekoslav Štrukil

  DOI：10.1039/c6gc00089d

  日期：——

  Thiocarbamoyl benzotriazoles, as safe and easy-to-handle isothiocyanate equivalents, were quantitatively converted to N-monosubstituted thioureas by vapour digestion synthesis in ammonia atmosphere. This simple, but timely process provided a synthetic platform...

  通过安全的氨气蒸气消化合成法，将硫代氨基甲酰基苯并三唑作为安全，易处理的异硫氰酸酯等同物，定量地转化为N-单取代的硫脲。这个简单但及时的过程提供了一个综合平台...