1-(3’-磺酸苯基)-3-甲基-5-吡唑啉酮 | 119-17-5

• 物质功能分类: 医药中间体 - 原料药中间体
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1-(3’-磺酸苯基)-3-甲基-5-吡唑啉酮
• 中文别名: 1-(3-磺酸苯基)-3-甲基-5-吡唑啉酮；1-(3-磺酸基苯基)-3-甲基-5-吡唑啉酮；3-(4,5-二氢-3-甲基-5-氧-1H-吡唑-1-基)苯磺酸；1-(3'-磺酸苯基)-3-甲基-5-吡唑啉酮；3-甲基-1-(3'-磺苯基)-5-吡啶啉酮
• 英文名称: 1-(3'-sulfophenyl)-3-methyl-5-pyrazolone
• 英文别名: 3-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)-benzenesulfonic acid；m-(4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid；3-(3-Methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)benzenesulfonic acid；3-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
• CAS: 119-17-5
• 化学式: C₁₀H₁₀N₂O₄S
• mdl: MFCD00043811
• 分子量: 254.266
• InChiKey: VEMGKBUHUTYHHA-UHFFFAOYSA-N

物化性质

• 熔点：
  335 °C (lit.)
• 密度：
  1.53±0.1 g/cm3(Predicted)
• LogP：
  -2.05 at 23℃

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  95.4
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R43
• WGK Germany：
  1
• 海关编码：
  2933199090
• 安全说明：
  S36/37
• 危险标志：
  GHS07
• 危险性描述：
  H317
• 危险性防范说明：
  P280

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1-(3-Sulfophenyl)-3-methyl-2-pyrazolin-5-one
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 119-17-5
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
Skin sensitisation (Category 1), H317
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xi Irritant R43
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H317 May cause an allergic skin reaction.
Precautionary statement(s)
P280 Wear protective gloves.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Synonyms : 1-(3-Sulfophenyl)-3-methyl-5-pyrazolone
3-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulfonic acid
Formula : C10H10N2O4S
Molecular Weight : 254,26 g/mol
CAS-No. : 119-17-5
EC-No. : 204-303-0
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
m-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid
CAS-No. 119-17-5 Skin Sens. 1; H317 <= 100 %
EC-No. 204-303-0
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
m-(4,5-Dihydro-3-methyl-5-oxo-1H-pyrazol-1-yl)benzenesulphonic acid
CAS-No. 119-17-5 Xi, R43 <= 100 %
EC-No. 204-303-0
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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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
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
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), Sulphur oxides
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 vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
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.
For precautions see section 2.2.
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)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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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
Face shield and safety glasses 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).
Control of environmental exposure
Do not let product enter drains.

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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: 335 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration 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
Stable under recommended storage conditions.
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
In the event of fire: see section 5

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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 sensitisation
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
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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

制备方法与用途

用途：用于制备活性染料的中间体。

反应信息

• 作为反应物：
  描述：

  2-氨基-4-氯-5-甲基苯磺酸 、 1-(3’-磺酸苯基)-3-甲基-5-吡唑啉酮 在 盐酸 、 sodium nitrite 、 sodium hydroxide 、 水 、 calcium chloride 作用下， 生成 Pigment Yellow 191 monohydrate
  参考文献：
  名称：

  X射线粉末衍射确定的工业色淀黄色颜料的第一个晶体结构

  摘要：

  一百多年来，工业上已经生产了色淀偶氮颜料（即与M 2+阳离子结合的染料阴离子），但是从未报道过商用色淀颜料的晶体结构。两种此类颜料的晶体结构是根据实验室X射线粉末数据确定的（请参见图形）。

  DOI：

  10.1002/chem.200801899

文献信息

• Synthesis of heterocyclic monoazo dyes derived from 1H-benzo[g]pyrazolo[3,4-b]quinoline-3-ylamine: their antimicrobial activity and their dyeing performance on various fibers
  作者：Nikhil M. Parekh、Kalpana C. Maheria

  DOI：10.1007/s11164-011-0426-4

  日期：2012.3

  Heterocyclic monoazobenzoquinoline-based azo dyes have been derived by diazotization of 1H-benzo[g]pyrazolo[3,4-b]quinoline-3-ylamine with a variety of phenylpyrazolone-based coupling compounds. The synthesized dyes were characterized by determination of their percentage yield, by elemental analysis, and by UV–visible, IR, and 1H NMR spectroscopy. Dyeing performance on silk, wool, nylon, and polyester fibers was assessed. The fastness properties of the dyes on each fiber were moderate to excellent. The antimicrobial activity of the dyes at different concentrations were also examined, by use of the Kirby–Bauer disk diffusion method.

  通过将 1H-苯并[g]吡唑并[3,4-b]喹啉-3-胺与多种苯基吡唑酮基偶联化合物重氮化，得到了基于单氮杂苯并喹啉的杂环偶氮染料。合成的染料通过测定其产率百分比、元素分析以及紫外-可见光谱、红外光谱和 1H NMR 光谱进行表征。对丝绸、羊毛、尼龙和涤纶纤维的染色性能进行了评估。染料在每种纤维上的牢度均为中等至优良。此外，还采用柯比鲍尔盘扩散法检测了不同浓度染料的抗菌活性。
• Preparation of azo colorants in microreactors
  申请人：Clariant International Ltd.

  公开号：US20010029294A1

  公开（公告）日：2001-10-11

  Azo colorants are prepared by conducting the diazotization of aromatic or hetaromatic amines or the azo coupling reaction or the diazotization and the azo coupling reaction in a microreactor.

  Azo染料是通过在微反应器中进行芳香族或杂环芳香族胺的重氮化反应或偶氮偶联反应或重氮化和偶氮偶联反应来制备的。
• Facile One‐Pot Synthesis and Antimycobacterial Evaluation of Pyrazolo[3,4‐<i>d</i>]pyrimidines
  作者：Amit Trivedi、Dipti Dodiya、Janak Surani、Samir Jarsania、Hitesh Mathukiya、Naresh Ravat、Viresh Shah

  DOI：10.1002/ardp.200800027

  日期：2008.7

  The present article describes a facile one‐pot synthesis of a series of eight pyrazolo[3,4‐d]pyrimidines 4a–h which were evaluated for their in‐vitro antibacterial activity against Mycobacterium tuberculosis H37Rv using the Alamar‐Blue susceptibility test and the activity expressed as the minimum inhibitory concentration (MIC) in mg/mL. The compounds 4b, 4c, 4d, and 4g exhibited the best results (1

  本文描述了一系列 8 种吡唑并 [3,4-d] 嘧啶 4a-h 的简单一锅合成，使用 Alamar-Blue 敏感性试验和方法评估了它们对结核分枝杆菌 H37Rv 的体外抗菌活性。活性表示为以 mg/mL 为单位的最小抑制浓度 (MIC)。与一线药物如异烟肼 (INH) 和利福平 (RIP) 相比，化合物 4b、4c、4d 和 4g 表现出最佳结果 (1.2 μg/mL)。因此，这类化合物可能是开发治疗耐多药结核病的新先导化合物的良好起点。
• 一种食品塑料包装用安全环保型红光黄颜料 PY191:1的工业化生产方法
  申请人：嘉兴科隆化工有限公司

  公开号：CN104962101B

  公开（公告）日：2017-08-29

  一种食品塑料包装用安全环保型红光黄颜料PY191:1的工业化生产方法，属于精细化工合成技术领域。它以2‑氨基‑4‑氯‑5‑甲基苯磺酸铵盐为原料，在酸性、低温条件下经重氮化反应，与1‑（3’‑磺酸苯基）‑3‑甲基‑5‑吡唑啉酮进行偶合反应，再进行包覆剂处理，合成的食品塑料包装用安全环保型红光黄颜料PY191:1的工业化生产方法。本发明通过采用2B酸铵盐合成PY191:1，不添加任何色淀盐及非食品级助剂，可以得到较为纯正的晶型，使产品完全符合行业安全标准，可广泛应用于食品包装塑胶着色。
• Preparation of azo colorants in microreactors and their use in electrophotographic toners and developers, powder coatings, ink jet inks and electronic medias
  申请人：Clariant Finance ( BVI) Limited

  公开号：US20030083410A1

  公开（公告）日：2003-05-01

  The invention is directed to an electrophotographic toner or developer, powder coating, ink jet ink or an electronic media having an azo colorant prepared by conducting the diazotization of aromatic or hetaromatic amines or the azo coupling reaction or the diazotization and the azo coupling reaction in a microreactor.

  本发明涉及一种电子照相调色剂或显影剂、粉末涂料、喷墨墨水或电子媒体，其偶氮着色剂是通过在微反应器中进行芳香族或正芳香族胺的重氮化反应或偶氮偶联反应或重氮化和偶氮偶联反应制备的。