5-(三氟乙酰氨基)-1-戊醇 | 128238-44-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: 5-(三氟乙酰氨基)-1-戊醇
• 英文名称: 5-trifluoroacetamido-1-pentanol
• 英文别名: N-(5-Hydroxypentyl)trifluoroacetamide；2,2,2-trifluoro-N-(5-hydroxypentyl)acetamide
• CAS: 128238-44-8
• 化学式: C₇H₁₂F₃NO₂
• 分子量: 199.173
• InChiKey: SCHGQSPQAJAJRI-UHFFFAOYSA-N

物化性质

• 沸点：
  273.0±40.0 °C(Predicted)
• 密度：
  1.248 g/mL at 20 °C(lit.)
• 闪点：
  109 °C

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  13
• 可旋转键数：
  5
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  49.3
• 氢给体数：
  2
• 氢受体数：
  5

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2924199090
• 安全说明：
  S26,S36

SDS

---

Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : N-(5-Hydroxypentyl)trifluoroacetamide
CAS-No. : 128238-44-8
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]
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.
Caution - substance not yet tested completely.
Other hazards - none

---

Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 5-(Trifluoroacetamido)-1-pentanol
Formula : C7H12F3NO2
Molecular Weight : 199,17 g/mol
Component Concentration
N-(5-Hydroxypentyl)trifluoroacetamide
CAS-No. 128238-44-8 -

---

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
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
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), Hydrogen fluoride
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 breathing vapors, mist or gas. Ensure adequate ventilation.
Evacuate personnel to safe areas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. 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 inhalation of vapour or mist.
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. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
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
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
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) 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).

---

Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: clear, viscous, liquid
Colour: light yellow
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 109 °C - closed cup
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 1,248 g/mL at 20 °C
n) Water solubility no data available
o) Partition coefficient: n- no data available
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
no data available
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
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.
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.
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
no data available

---

Section 16. OTHER INFORMATION
Further information
Copyright 2012 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：

  5-(三氟乙酰氨基)-1-戊醇 在 poly(vinylpyridine) 、 水 、 氢溴酸 作用下， 以 二氯甲烷 、 硝基苯 为溶剂， 反应 36.08h， 生成 3,8-Diamino-5-(5-aminopentyl)-6-phenylphenanthridinium bromide hydrobromide salt
  参考文献：
  名称：

  伯烷基三氟甲磺酸酯的直接制备方法及其在乙锭衍生物合成中的用途

  摘要：

  伯醇与三氟甲磺酸酐在聚（4-乙烯基吡啶）的存在下[或聚（2,6-二-反应叔丁基-4-乙烯基吡啶）]允许以良好的收率相应的烷基三氟甲磺酸酯的分离。发现使用这些烷基三氟甲磺酸酯对3,8-双（乙氧基羰基氨基）-6-苯基菲啶（1）的季铵化在室温下在硝基苯或氯苯中可顺利进行。已经发现，与先前报道的浓硫酸的使用相比，使用浓氢溴酸对这些季化合物进行脱保护是一种更有用的方法。据报道合成了新的乙啶衍生物3，8-二氨基-5-（5-氨基戊基）-6-苯基菲啶鎓溴化物（12）。

  DOI：

  10.1039/a908389h
• 作为产物：
  描述：

  5-氨基-1-戊醇 在 三乙胺 、 三氟乙酸酐 作用下， 以 甲醇 为溶剂， 以85%的产率得到5-(三氟乙酰氨基)-1-戊醇
  参考文献：
  名称：

  Non-Peptide peptidomimetics

  摘要：

  提供了与肽交叉反应的化合物，例如那些与G蛋白偶联受体结合的肽，以及相应的制备和治疗方法。这些化合物具有一般结构：##STR1##其中至少有一个R.sub.1、R.sub.2、R.sub.3、R.sub.4或R.sub.5包括与感兴趣的肽中发现的化学相似的官能团。

  公开号：

  US05552534A1

文献信息

• Non-peptide peptidomimetics and related cyclic hexapeptides
  申请人：The Trustees of the University of Pennsylvania

  公开号：US05811512A1

  公开（公告）日：1998-09-22

  Compounds are provided which are crossreactive with peptides such as those which bind G-protein-linked receptors, together with preparative and therapeutic methods therefor.

  提供的化合物与那些结合G蛋白偶联受体的肽具有交叉反应性，以及用于这些化合物的制备和治疗方法。
• [EN] KYNURENINE-3-MONOOXYGENASE INHIBITORS, PHARMACEUTICAL COMPOSITIONS, AND METHODS OF USE THEREOF<br/>[FR] INHIBITEURS DE KYNURÉNINE-3-MONOOXYGÉNASE, COMPOSITIONS PHARMACEUTIQUES, ET PROCÉDÉS D'UTILISATION DE CEUX-CI
  申请人：CHDI FOUNDATION INC

  公开号：WO2013151707A1

  公开（公告）日：2013-10-10

  Certain compounds, or pharmaceutically acceptable salts or prodrugs thereof, pharmaceutical compositions comprising the same and methods of treating patients suffering from certain diseases and disorders responsive to the inhibition of KMO activity are described, which comprise administering to such patients an amount of at least one compound, or pharmaceutically acceptable salt or prodrug thereof described herein, effective to reduce signs or symptoms of the disease or disorder. These diseases include neurodegenerative disorders such as Huntington's disease.

  本文描述了某些化合物，或其药学上可接受的盐或前药、含有这些化合物的药物组合物以及治疗对抑制KMO活性有反应的某些疾病和障碍患者的方法，这些方法包括向此类患者施用至少一种本文所述的化合物，或其药学上可接受的盐或前药的有效量，以减轻疾病或障碍的体征或症状。这些疾病包括亨廷顿病等神经退行性疾病。
• Remote Regioselective Radical C–H Functionalization of Unactivated C–H Bonds in Amides: The Synthesis of <i>gem</i>-Difluoroalkenes
  作者：Qu-Ping Hu、Jing Cheng、Ying Wang、Jie Shi、Bi-Qin Wang、Ping Hu、Ke-Qing Zhao、Fei Pan

  DOI：10.1021/acs.orglett.1c01385

  日期：2021.6.4

  The site-selective functionalization of unactivated aliphatic amines is an attractive and challenging synthetic approach. We herein report a general strategy for the remote site-selective functionalization of unactivated C(sp3)–H bonds in amides by photogenerated amidyl radicals to form gem-difluoroalkenes with trifluoromethyl-substituted alkenes. The site selectivity is controlled by a 1,5-hydrogen

  未活化脂肪胺的位点选择性功能化是一种有吸引力且具有挑战性的合成方法。本文我们报告未活化C（SP的远程位点选择性官能化的通用策略3由光生酰胺基的基团以形成）-H债券酰胺宝石-difluoroalkenes用三氟甲基取代的烯烃。位点选择性由酰胺的 1,5-氢原子转移 (HAT) 过程控制。这种光催化转化显示出化学和位点选择性，促进了二级、三级或四级碳中心的形成。
• Rapid Synthesis of Bicyclic N-Heterocyclic Cores from N-Terminal α,β-Unsaturated Diazoketones
  作者：João Victor Santiago、Antonio C. B. Burtoloso

  DOI：10.1002/ejoc.201800239

  日期：2018.6.15

  The synthesis of bicyclic N‐heterocyclic cores from N‐terminal α,β‐unsaturated diazoketones is described. The transformation consists of a three‐step domino process that involves a one‐pot N‐deprotection, intramolecular aza‐Michael, and photochemical Wolff rearrangement sequence of reactions.

  描述了由N末端α，β-不饱和重氮酮合成双环N杂环核的方法。转化过程包括三步多米诺过程，涉及一个一锅N-脱保护，分子内氮杂迈克尔和光化学反应的Wolff重排序列。
• HEPARAN SULFATE/HEPARIN MIMETICS WITH ANTI-CHEMOKINE AND ANTI-INFLAMMATORY ACTIVITY
  申请人：California Institute of Technology

  公开号：US20150038455A1

  公开（公告）日：2015-02-05

  The present disclosure provides for methods and compositions comprising a series of synthetic glycopolymers. The disclosure also relates to a kit which is suitable for carrying out the inventive methods.

  本公开提供了一系列合成糖聚合物的方法和组合物。该公开还涉及一种适用于执行创新方法的试剂盒。