亚异丙炔腈酸环己酯 | 37107-50-9

• 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: 亚异丙炔腈酸环己酯
• 中文别名: 2-氰基-2-亚环己基乙酸；环己基烯氰基乙酸
• 英文名称: 2-cyano-2-cyclohexylideneacetic acid
• 英文别名: cyclohexylidenecyanoacetic acid；cyano-cyclohexyliden-acetic acid；Cyan-cyclohexyliden-essigsaeure；2-cyano-2-cyclohexylidene-acetic acid；cyclohexylidene cyanoacetic acid；α-Cyan-cyclohexylidenessigsaeure
• CAS: 37107-50-9
• 化学式: C₉H₁₁NO₂
• mdl: MFCD00013799
• 分子量: 165.192
• InChiKey: KMAMEGWTNNOKOE-UHFFFAOYSA-N

物化性质

• 熔点：
  107-109°C
• 稳定性/保质期：

  常规情况下不会分解，没有危险反应。<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" />

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.555
• 拓扑面积：
  61.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险等级：
  6.1
• 危险类别码：
  R22,R36/37/38
• 危险品运输编号：
  UN 3276
• 海关编码：
  2926909090
• 包装等级：
  III
• 危险类别：
  6.1
• 安全说明：
  S26,S36/37/39
• 储存条件：
  密封、阴凉、干燥、通风保存

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-CYANO-2-CYCLOHEXYLIDENEACETIC 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.
CAS-No. : 37107-50-9
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
Acute toxicity, Oral (Category 4), H302
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
Xn Harmful R22
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)
H302 Harmful if swallowed.
Precautionary statement(s) none
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C9H11NO2
Molecular Weight : 165,19 g/mol
CAS-No. : 37107-50-9
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2-CYANO-2-CYCLOHEXYLIDENEACETIC ACID
CAS-No. 37107-50-9 Acute Tox. 4; H302 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2-CYANO-2-CYCLOHEXYLIDENEACETIC ACID
CAS-No. 37107-50-9 Xn, R22 <= 100 %
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
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
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)
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 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.
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
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).
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 110 - 110,5 °C
point
f) Initial boiling point and 129 - 130 °C
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- log Pow: 1,516
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
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

---

SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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
N/A

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  亚异丙炔腈酸环己酯 在 氯化亚砜 作用下， 以 苯 为溶剂， 反应 5.25h， 生成 1-(4-hydroxyphenyl)-5-cyano-4-oxo-2-thioxo-1,3-diazaspiro<5,5>undecane
  参考文献：
  名称：

  Dzurilla, Milan; Forgac, Ondrej; Kutschy, Peter, Collection of Czechoslovak Chemical Communications, 1987, vol. 52, # 4, p. 989 - 994

  摘要：

  DOI：
• 作为产物：
  描述：

  2-环己基亚己基丙二腈 在 盐酸 、 盐酸羟胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 15.0h， 生成 亚异丙炔腈酸环己酯
  参考文献：
  名称：

  在水中的多米诺反应和2,3-二氢异恶唑的意外开环反应合成功能化的2,3-二氢异恶唑† ‡

  摘要：

  α，α-二氰基烯烃与 羟胺可以在温和，环境友好的条件下以极好的收率得到2,3-二氢异恶唑（2,3-二氢异恶唑可以很容易地通过过滤分离）。也已经开发出一锅反应与意外的2,3-二氢异恶唑开环反应。

  DOI：

  10.1039/c1ob06318a

文献信息

• [EN] FUSED THIOPHENE DERIVATIVES AND THEIR USES<br/>[FR] DÉRIVÉS DE THIOPHÈNE CONDENSÉS ET LEURS UTILISATIONS
  申请人：ENYO PHARMA

  公开号：WO2019154949A1

  公开（公告）日：2019-08-15

  The present invention relates to a new class of fused thiophene derivatives and their uses for treating diseases such as infection, cancer, metabolic diseases, cardiovascular diseases, iron storage disorders and inflammatory disorders.

  本发明涉及一类新的融合噻吩衍生物，以及它们在治疗感染、癌症、代谢性疾病、心血管疾病、铁储存障碍和炎症性疾病方面的用途。
• Cinétique et mécanisme de la réaction de knoevenagel dans le benzène-2
  作者：J. Guyot、A. Kergomard

  DOI：10.1016/s0040-4020(01)91880-0

  日期：1983.1

  The kinetics of the reaction of ( + )-3-methyl cyclohexanone with malononitrile were studied in benzene at 25°, in the presence of hexylamine-acetic acid mixtures. Hexylamine gives an imine with cyclohexanone in an acid-catalysed step. This imine then reacts quickly with malononitrile. A rate law of zero order in malononitrile is observed. Separate kinetic results obtained for the formation of the

  在己胺-乙酸混合物的存在下，于25°在苯中研究了（+）-3-甲基环己酮与丙二腈的反应动力学。己胺在酸催化的步骤中生成带有环己酮的亚胺。然后，该亚胺与丙二腈快速反应。丙二腈中观察到零级速率定律。亚胺形成和亚胺-丙二腈反应获得的单独动力学结果支持了该机理。如果没有乙酸，则观察到复杂的速率定律。己胺主要起碱性催化剂的作用。伯胺羧酸在Knoevenagel反应中用作催化剂，与更常用的催化剂：哌啶，β-丙氨酸，AcOH-AcONH 4相比，通常可提高收率并缩短反应时间。
• α-Isocyanatoacrylonitriles from Alkylidene- or Arylidenecyanoacetic Acids; Synthesis and Reactions
  作者：Ihsan Jaafar、Georges Francis、Renée Danion-Bougot、Daniel Danion

  DOI：10.1055/s-1994-25405

  日期：——

  The Curtius reaction converts alkylidene- or arylidenecyanoacetic acids to α-isocyanatoacrylonitriles in a stereospecific way. These versatile intermediates allow an easy access to arylacetic acids and various amino acid derivatives, as well as β-lactams or 2-azabutadienes.

  Curtius 反应以立体特异性的方式将亚烷基或亚芳基氰基乙酸转化为δ-异氰酸基丙烯腈。通过这些多功能中间体，可以很容易地获得芳基乙酸和各种氨基酸衍生物，以及δ-内酰胺或 2-氮杂丁二烯。
• [EN] INGENOL-3-ACYLATES I<br/>[FR] INGÉNOL-3-ACYLATES I
  申请人：LEO PHARMA AS

  公开号：WO2012085189A1

  公开（公告）日：2012-06-28

  The invention relates to compounds of general formula (I) wherein R is (C1-C7)alkyl, (C2-C7)alkenyl or (C2-C7)alkynyl; wherein R is substituted with R1; and pharmaceutically acceptable salts, hydrates, or solvates thereof, for use -alone or in combination with one or more other pharmaceutically active compounds- in therapy, for preventing, treating or ameliorating diseases or conditions responsive to stimulation of neutrophil oxidative burst, responsive to stimulation of keratinocyte IL-8 release or responsive to induction of necrosis.

  本发明涉及一般式(I)的化合物，其中R为(C1-C7)烷基，(C2-C7)烯基或(C2-C7)炔基；其中R被R1取代；以及其药学上可接受的盐、水合物或溶剂化物，用于治疗、预防、治疗或改善对中性粒细胞氧化爆发刺激、角质细胞IL-8释放刺激或坏死诱导反应敏感的疾病或病情，可以单独使用或与一个或多个其他药物活性化合物结合使用。
• Method for making bicycle lactones from beta, gamma unsaturated cyclic
  申请人：Angus Chemical Company

  公开号：US04772728A1

  公开（公告）日：1988-09-20

  A method for making a bicyclic lactone comprising heating under aqueous acidic conditions a beta, gamma unsaturated cyclic nitrile and an aldehyde, for a length of time sufficient to convert at least a portion of the reactants to a bicyclic lactone of the formula ##STR1## wherein R.sub.3 is --H; R.sub.4, R.sub.5, and R.sub.6 are independently selected from the group consisting of --H, --CH.sub.3 ; R.sub.2 is selected from the group consisting of --H, --CH.sub.3, and --CH.sub.3, and --C.sub.2 H.sub.5 ; R.sub.8 is --H or --CH.sub.3 ; m is an integer from 1 to 5; o is 0, 1, 2, or 3; and p is 0, 1, or 2; provided that the sum of m+o+p is an integer from 3 to 5; either R.sub.3 or R.sub.8 together with R.sub.7 represents a carbon-carbon bond. The method uses commercially available and relatively inexpensive raw materials as reactants.

  一种制备双环内酯的方法，包括在水性酸性条件下加热β,γ-不饱和环状腈和醛，时间足够长以将反应物的至少一部分转化为式为##STR1##的双环内酯，其中R.sub.3为--H；R.sub.4，R.sub.5和R.sub.6分别选自--H，--CH.sub.3的群；R.sub.2选自--H，--CH.sub.3和--CH.sub.3，--C.sub.2 H.sub.5的群；R.sub.8为--H或--CH.sub.3；m为1到5的整数；o为0、1、2或3；p为0、1或2；前提是m+o+p的总和是3到5的整数；R.sub.3或R.sub.8与R.sub.7一起表示碳-碳键。该方法使用商业上可获得和相对廉价的原材料作为反应物。