Alpha-甲基-N-苯基-1H-苯并三唑 | 122062-68-4

• 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: Alpha-甲基-N-苯基-1H-苯并三唑
• 中文别名: α-甲基-N-苯基-1H-苯并三唑-1-甲胺；α-甲基-N-苯基-1H-苯并噻唑-1-甲胺
• 英文名称: α-methyl-N-phenyl-1H-benzotriazole-1-methanamine
• 英文别名: alpha-Methyl-N-phenyl-1H-benzotriazole-1-methanamine；N-[1-(benzotriazol-1-yl)ethyl]aniline
• CAS: 122062-68-4
• 化学式: C₁₄H₁₄N₄
• 分子量: 238.292
• InChiKey: HLIOCSMHAVCKMV-UHFFFAOYSA-N

物化性质

• 熔点：
  128-131 °C(lit.)
• 沸点：
  445.4±28.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)
• 稳定性/保质期：

  常温常压下性质稳定，应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  42.7
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2933990090
• 储存条件：
  请将容器紧闭，并远离热源和明火。应存放在阴凉干燥处。

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
: α-Methyl-N-phenyl-1H-benzotriazole-1-
Product name
methanamine
CAS-No. : 122062-68-4
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Skin irritation (Category 2)
Eye irritation (Category 2)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Irritating to eyes, respiratory system and skin.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R36/37/38 Irritating to eyes, respiratory system and skin.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36 Wear suitable protective clothing.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C14H14N4
Molecular Weight : 238,29 g/mol
Component Concentration
α-Methyl-N-phenyl-1H-benzotriazole-1-methanamine
CAS-No. 122062-68-4 -

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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
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
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

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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)
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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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. Evacuate personnel to safe areas. 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.

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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.
Specific end use(s)
no data available

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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
Impervious clothing., 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).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: crystalline
Colour: white
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 128 - 131 °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- no data available
octanol/water
p) Auto-ignition 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

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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
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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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
no data available
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
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes serious 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

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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

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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.

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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

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  N-乙烯基咔唑 、 Alpha-甲基-N-苯基-1H-苯并三唑 在 对甲苯磺酸 作用下， 以 氯仿 为溶剂， 反应 2.0h， 生成 9-(2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)-9H-carbazole
  参考文献：
  名称：

  EP1382598

  摘要：

  公开号：
• 作为产物：
  描述：

  T406石油添加剂 、 乙醛 、 苯胺 在 乙醚 作用下， 以 乙醚 为溶剂， 反应 16.25h， 以to give α-methyl-N-phenyl-1H-benzotriazole-1-methanamine (8.7 g) as a white crystal的产率得到Alpha-甲基-N-苯基-1H-苯并三唑
  参考文献：
  名称：

  Novel heterocyclic derivatives

  摘要：

  本发明的目的是提供可溶性β-淀粉样前体蛋白分泌刺激剂，其对治疗神经退行性疾病以及脑血管疾病引起的神经病变具有有效性。更具体地说，本发明提供了以下式（I）的新化合物或其盐或前药：1 [其中，R1和R2分别代表氢原子或较低的烷基等，Ar1和环B分别代表可选取代的芳香族基团，环A代表可选取代的苯环，环C代表可选取代的4-至8-成员环，可以进一步与可选取代的环融合，X代表CH或N，Y代表CH或N]。

  公开号：

  US20040157850A1

文献信息

• A Novel Synthesis of Unsymmetrical α-Amino Sulfides via the Sm/ZnCl2 System in THF–Water
  作者：Yunfa Zheng、Genliang Lu、Yongmin Zhang

  DOI：10.1039/a904194j

  日期：——

  Unsymmetrical α-amino sulfides are synthesized in moderate to good yields via the reactions of 1-(α-aminoalkyl)benzotriazoles with sodium alkylthiosulfates promoted by the Sm/ZnCl2 system in THF–water.

  通过1-(α-氨基烷基)苯并三唑与烷基硫代硫酸钠在THF-水中的Sm/ZnCl2体系催化下反应，可以合成非对称的α-氨基硫醚，产率中等至良好。
• Heterocyclic derivatives
  申请人：Kakihana Mitsuru

  公开号：US06930104B2

  公开（公告）日：2005-08-16

  The object of the present invention is to provide soluble β-amyloid precursor protein secretory stimulators, which are effective in treating neurodegenerative diseases as well as cerebrovascular disorder-induced neuronopathy. More specifically, the present invention provides a novel compound of the following Formula (I) or a salt or prodrug thereof: [wherein R 1 and R 2 each represent a hydrogen atom or a lower alkyl group, etc., Ar 1 and the ring B each represent an optionally substituted aromatic group, the ring A represents an optionally substituted benzene ring, the ring C represents an optionally substituted 4- to 8-membered ring which may further be condensed with an optionally substituted ring, X represents CH or N, and Y represents CH or N].

  本发明的目的是提供可溶性β-淀粉样前体蛋白分泌刺激剂，其对治疗神经退行性疾病以及脑血管疾病引起的神经病变具有有效性。更具体地，本发明提供以下式（I）的新化合物或其盐或前药：[其中R1和R2各代表氢原子或较低的烷基等，Ar1和环B各代表可选择取代的芳香基，环A代表可选择取代的苯环，环C代表可选择取代的4-至8-环，该环可能进一步与可选择取代的环融合，X代表CH或N，Y代表CH或N]。
• NOVEL HETEROCYCLIC DERIVATIVES
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP1382598A1

  公开（公告）日：2004-01-21

  The object of the present invention is to provide soluble β-amyloid precursor protein secretory stimulators, which are effective in treating neurodegenerative diseases as well as cerebrovascular disorder-induced neuronopathy. More specifically, the present invention provides a novel compound of the following Formula (I) or a salt or prodrug thereof: [wherein R1 and R2 each represent a hydrogen atom or a lower alkyl group, etc., Ar1 and the ring B each represent an optionally substituted aromatic group, the ring A represents an optionally substituted benzene ring, the ring C represents an optionally substituted 4- to 8-membered ring which may further be condensed with an optionally substituted ring, X represents CH or N, and Y represents CH or N].

  本发明的目的是提供可溶性β-淀粉样前体蛋白分泌刺激剂，它能有效治疗神经退行性疾病以及脑血管疾病引起的神经元病变。更具体地说，本发明提供了下式（I）的新型化合物或其盐或原药： [其中 R1 和 R2 分别代表氢原子或低级烷基等，Ar1 和环 B 分别代表任选取代的芳香基团，环 A 代表任选取代的苯环，环 C 代表任选取代的 4 至 8 元环，可进一步缩合任选取代的环，X 代表 CH 或 N，Y 代表 CH 或 N]。
• <i>N</i>-(α-Aminoalkyl)benzotriazoles:  Novel “Nonstabilized” α-Aminocarbanion Synthons
  作者：Alan R. Katritzky、Ming Qi、Daming Feng、Daniel A. Nichols

  DOI：10.1021/jo962247d

  日期：1997.6.13

  C-Benzotriazole bonds were selectively transformed to give the corresponding alpha-aminocarbanions when N-(alpha-aminoalkyl)benzotriazoles were reacted with either Li/LiBr or SmI2 in the presence of representative electrophiles. The ranges of applicability of the two reagents complement each other, and together the two protocols provide a general route from readily available crystalline starting materials to a variety of ''nonstabilized'' alpha-aminocarbanions that can be trapped in moderate to good yields.
• A New Method of Synthesis for Propargylic Amines and Ethers via Benzotriazole Derivatives Using Sodium Dialkynyldiethylaluminates
  作者：Jin Hee Ahn、Meyoung Ju Joung、Nung Min Yoon、Daniela C. Oniciu、Alan R. Katritzky

  DOI：10.1021/jo9814750

  日期：1999.1.1

  1-(alpha-Aminoalkyl)benzotriazoles react with sodium dialkynyldiethylaluminates to give propargylic amines in excellent yields, including unsubstituted N,N-dialkyl propargylamines, which are difficult to obtain from Lithium acetylide. The reaction of alpha-benzotriazolyl alkyl ethers and sodium dialkynyldiethylaluminate in the presence of zinc iodide also gives propargylic ethers in excellent yields. Unsubstituted propargyl ethers are prepared via the desilylation of trimethylsilylpropargyl ethers.