(异丙基硫代)乙酸 | 22818-59-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 中文名称: (异丙基硫代)乙酸
• 中文别名: 2-异丙基硫基乙酸；2-(异丙基硫代)乙酸；乙酸,[(1-甲基乙基)硫代]-；2-丙-2-基硫基乙酸；乙酸,(异丙基硫代)-
• 英文名称: (isopropylthio)acetic acid
• 英文别名: 2-(isopropylthio)acetic acid；Isopropylmercapto-essigsaeure；2-propan-2-ylsulfanylacetic acid
• CAS: 22818-59-3
• 化学式: C₅H₁₀O₂S
• mdl: MFCD07801373
• 分子量: 134.199
• InChiKey: FTHCMTYOZSIHJL-UHFFFAOYSA-N

物化性质

• 沸点：
  123-124 °C(Press: 10 Torr)
• 密度：
  1.117±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  62.6
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  2930909090

SDS

---

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : (Isopropylsulfanyl)Acetic Acid
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.
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
Serious eye damage (Category 1), H318
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 R41
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 Danger
Hazard statement(s)
H318 Causes serious eye damage.
Precautionary statement(s)
P280 Wear protective gloves/ eye protection/ face protection.
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
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

---

SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 134,2 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
(Isopropylsulfanyl)Acetic Acid
Eye Dam. 1; H318 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
(Isopropylsulfanyl)Acetic Acid
Xi, R41 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

---

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

---

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
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting 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 vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. 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.

---

SECTION 7: Handling and storage
Precautions for safe handling
Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
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.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

---

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
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. 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.

---

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 No data available
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

---

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
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

---

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
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
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.

---

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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
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. 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
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
No data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

---

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Eye Dam. Serious eye damage
H318 Causes serious eye damage.
Full text of R-phrases referred to under sections 2 and 3
Xi Irritant
R41 Risk of serious damage to eyes.
Further information
Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  (异丙基硫代)乙酸 在 双氧水 作用下， 生成 propane-2-thiol; mercury (II)-compound
  参考文献：
  名称：

  Johansson, Arkiv foer Kemi, vol. 13, p. A Nr. 14 S. 3

  摘要：

  DOI：
• 作为产物：
  描述：

  巯基乙酸 生成 (异丙基硫代)乙酸
  参考文献：
  名称：

  Holmberg, Arkiv foer Kemi, 1937, vol. 12 A, # 11, p. 1,17 Anm.

  摘要：

  DOI：

文献信息

• 複素環アミド化合物
  申请人：日産化学工業株式会社

  公开号：JP2018076298A

  公开（公告）日：2018-05-17

  【課題】新規な農薬、特に除草剤の提供。【解決手段】３−イソプロピル−Ｎ−（５−メチル−１，３，４−オキサジアゾール−２−イル）−５−（トリフルオロメチル）−［１，２，４］トリアゾロ［４，３−ａ］ピリジン−８−カルボキサミド（化合物Ｎｏ．１−００４）、３−イソプロピル−Ｎ−（５−メチル−１，３，４−オキサジアゾール−２−イル）−５−（メチルチオ）−［１，２，４］トリアゾロ［４，３−ａ］ピリジン−８−カルボキサミド（化合物Ｎｏ．１−００９）等の複素環アミド化合物及びそれらを含有する除草剤。【選択図】なし

  【课题】提供新的农药，特别是除草剂。 【解决手段】3-异丙基-N-(5-甲基-1,3,4-恶嗪唑-2-基)-5-(三氟甲氧基)-[1,2,4]三唑并[4,3-a]吡啶-8-甲酸甲酯（化合物No.1-004）、3-异丙基-N-(5-甲基-1,3,4-恶嗪唑-2-基)-5-(甲硫基)-[1,2,4]三唑并[4,3-a]吡啶-8-甲酸甲酯（化合物No.1-009）等复合环酰胺化合物及其含有的除草剂。 【选择图】无
• Fluorogenic structure activity library pinpoints molecular variations in substrate specificity of structurally homologous esterases
  作者：Alex White、Andrew Koelper、Arielle Russell、Erik M. Larsen、Charles Kim、Luke D. Lavis、Geoffrey C. Hoops、R. Jeremy Johnson

  DOI：10.1074/jbc.ra118.003972

  日期：2018.9

  and used this library to systematically interrogate esterase preference for chain length, branching patterns, and polarity to differentiate common classes of esterase substrates. Two structurally homologous bacterial esterases were screened against this library, refining their previously broad overlapping substrate specificity. Vibrio cholerae esterase ybfF displayed a preference for γ-position thioethers

  细胞酯酶通过在各种底物上进行水解反应来催化许多重要的生物学功能。酯酶的滥交使底物偏好和生物学功能的分配变得复杂。为了识别控制酯酶底物识别的通用因素，我们设计了一个32位成员的荧光酯底物的结构-活性关系（SAR）库，并使用该库系统地查询酯酶对链长，分支模式和极性的偏好，以区分常见的酯酶底物。针对该文库筛选了两种结构同源的细菌酯酶，完善了它们先前广泛的重叠底物特异性。霍乱弧菌酯酶ybfF显示出对γ-位硫醚和醚的偏爱，而来自结核分枝杆菌的Rv0045c则偏爱带有或不带有硫醚的支链底物。我们确定这种底物分化部分受ybfF中单个底物选择性残基Tyr-119和Rv0045c中His-187的控制。这些残基的相互取代改变了每种酯酶的底物偏好。这项工作表明酯酶的选择性可基于过渡态稳定度进行调整，将硫醚确定为酯酶底物的未充分利用的官能团，并提供了区分结构同工酶的快速方法。该SAR库可能具有多方面的未来应用，
• Dynamic NMR as a Nondestructive Method for the Determination of Rates of Dissociation. XVI. Mechanism of Sulfur Inversion in Platinum(II)–Thioether Complexes Revisited
  作者：Shinji Toyota、Yasuhisa Yamada、Masami Kaneyoshi、Michinori Oki

  DOI：10.1246/bcsj.62.1509

  日期：1989.5

  kinetic parameters varied little, though the rates of inversion were determined in other solvents. The entropy of activation and the solvent effects together with the presence of coupling between the phosphine-31P and the methine-1H throughout the temperature range of investigation evidence the sulfur inversion without breaking the Pt–S bond. The sulfur inversion in dichlorobis(dialkyl sulfide)platinum(II)

  使用动态核磁共振技术重新研究了一些铂 (II)-硫醚络合物中硫转化的机制。[(异丙基硫代)乙酰-O,S]双(三苯基膦)铂(II)在CDCl3中的硫转化的活化参数是通过利用其1H NMR光谱在不同温度下的线形变化获得的，如下所示： ΔH \eweq 18.0±0.4 kcal mol−1，ΔS\eweq 4.0±1.4 cal mol−1 K−1。尽管在其他溶剂中确定了转化率，但动力学参数变化很小。在整个研究温度范围内，活化熵和溶剂效应以及膦-31P 和次甲基-1H 之间耦合的存在证明了硫转化而不破坏 Pt-S 键。
• Sulfur‐Containing Ferrocenyl Alcohols and Oximes: New Promising Antistaphylococcal Agents
  作者：Danijela Ilić、Ivan Damljanović、Dragana Stevanović、Mirjana Vukićević、Polina Blagojević、Niko Radulović、Rastko D. Vukićević

  DOI：10.1002/cbdv.201200029

  日期：2012.10

  values were either under the 10 μg/ml MIC limit recognized to delimit efficient antimicrobials or were comparable to/lower than those of the used positive controls (tetracycline/nystatin). The most susceptible organism was found to be Staphylococcus aureus with MIC values even reaching 0.001 μg/ml. The presence of -CH(OH)(CH(2))(n)S- and -CH(=NOH)(CH(2))(n)S- (n=1 or 2) structural fragments seems to be essential

  一个小型图书馆，包含四个不同系列的新二茂铁衍生物，2-（烷基硫烷基）-1-二茂铁基乙烷-1-醇，3-（烷基硫烷基）-1-二茂铁基丙烷-1-醇，（E）-和（Z）-2 -（烷基硫烷基）-1-二茂铁基乙烷-1-酮肟，和（E）-和（Z）-3-（烷基硫烷基）-1-二茂铁基丙烷-1-酮肟（总共36种化合物）从二茂铁开始合成和相应的硫烷基酸。对所有化合物进行光谱分析（IR和NMR）并进行电化学表征。通常，发现所获得的化合物对被测微生物（六种常见人类病原体）表现出非常强的抗菌活性（肉汤微稀释法）。对于大多数测试化合物，确定的MIC值在10μg/ ml MIC限度以下，该限度被认为可以界定有效的抗菌药物，或者与使用的阳性对照（四环素/制霉菌素）相当或更低。发现最易感的生物是金黄色葡萄球菌，MIC值甚至达到0.001μg/ ml。-CH（OH）（CH（2））（n）S-和-CH（= NOH）（CH（2））（n）S-（n
• 縮環ピリジン化合物の製造方法
  申请人：日産化学株式会社

  公开号：JP2019182851A

  公开（公告）日：2019-10-24

  【課題】除草剤として有用な複素環アミド化合物の前駆体として有用な、縮環ピリジン化合物の新規な製造方法を提供する。【解決手段】下記式（１）で表される縮環ピリジン化合物の製造方法であって、下記式（２）で表されるピリジン化合物を、塩化ホスホリル、三塩化リン、五塩化リン、五酸化二リン、塩化チオニル及び塩化オキサリルからなる群から選択される少なくとも一種の存在下で環化させることを特徴とする、製造方法。【化１】（式中、Ｒ及びＲ１は、各々独立して炭素原子数１乃至３のアルキル基を表し、ｎは０、１又は２の整数を表す。）【選択図】なし

  提供一种用作除草剂有用的复杂环酰胺化合物的前体的新制备方法，该方法包括制备由以下式（1）表示的缩环吡啶化合物的步骤，其中在以下化合物（2）的存在下，选择从磷酰氯、三氯化磷、五氯化磷、二氧化五磷、硫酰氯和草酰氯中至少一种，进行环化。【化1】（其中，R和R1各自独立表示1至3个碳原子的烷基，n表示0、1或2的整数。）【选择图】无