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2-(4-methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile | 59577-32-1

中文名称
——
中文别名
——
英文名称
2-(4-methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile
英文别名
2-(methoxybenzyloxycarbonyloxyimino)-2-phenyl-acetonitrile;2-(4-Methoxy-benzyl)-oxycarbonyloxyimino-2-phenyl-acetonitril;[[Cyano(phenyl)methylidene]amino] (4-methoxyphenyl)methyl carbonate
2-(4-methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile化学式
CAS
59577-32-1
化学式
C17H14N2O4
mdl
——
分子量
310.309
InChiKey
IPRBOQUKBZNCAG-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 熔点:
    110-115 °C (lit.)
  • 稳定性/保质期:
    遵照规定使用和储存,则不会分解。

计算性质

  • 辛醇/水分配系数(LogP):
    3.8
  • 重原子数:
    23
  • 可旋转键数:
    7
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.12
  • 拓扑面积:
    80.9
  • 氢给体数:
    0
  • 氢受体数:
    6

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:
    2926909090
  • 储存条件:
    保持贮藏器密封,放入紧密的容器中,并储存在阴凉、干燥的地方。

SDS

SDS:ab38caed2a353e35bc5f77f79931f12e
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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-(4-Methoxybenzyloxycarbonyloxyimino)-2-
phenylacetonitrile
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. : 59577-32-1
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
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
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 R36/37/38
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)
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
Other hazards - none

SECTION 3: Composition/information on ingredients
Substances
Synonyms : MOZ-ON
Formula : C17H14N2O4
Molecular Weight : 310,30 g/mol
CAS-No. : 59577-32-1
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile
CAS-No. 59577-32-1 Skin Irrit. 2; Eye Irrit. 2; STOT <= 100 %
SE 3; H315, H319, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile
CAS-No. 59577-32-1 Xi, R36/37/38 <= 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
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. 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 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.
Recommended storage temperature: 2 - 8 °C
Specific end use(s)
A part 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
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).
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: crystalline
Colour: light red
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 110 - 115 °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

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
Other decomposition products - no data available
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
Inhalation - May cause respiratory irritation.
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. 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.

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:
    参考文献:
    名称:
    用核糖体展示对催化活性进行体外选择
    摘要:
    我们报告了,据我们所知,通过使用核糖体展示,一种在任何步骤都不涉及活细胞的方法,基于催化周转的催化活性的首次体外选择。RTEM-β-内酰胺酶在功能上显示在核糖体上,作为与其编码 mRNA 的复合物。我们设计并合成了一种基于机制的 β-内酰胺酶抑制剂,即生物素化氨苄青霉素砜,适用于选择核糖体展示的 β-内酰胺酶的催化活性。这种氨苄青霉素衍生物以特定且不可逆的方式使β-内酰胺酶失活。在适当的选择条件下,活性 RTEM-β-内酰胺酶相对于每个核糖体显示选择周期超过 100 倍的非活动点突变体富集。结合选择,用β-内酰胺酶抑制蛋白(BLIP)进行,给出了类似于用自杀抑制剂进行选择的结果,表明核糖体展示在催化活性和亲和力选择方面同样有效。未来,使用完全体外过程直接选择酶活性的能力可能会显着增加相对于现有策略的可探索序列空间。
    DOI:
    10.1021/ja025870q
  • 作为产物:
    描述:
    苯乙腈 、 alkaline earth salt of/the/ methylsulfuric acid 在 sodium hydroxide亚硝酸甲酯 作用下, 以 甲醇 为溶剂, 生成 2-(4-methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile
    参考文献:
    名称:
    Peptides. VI. Some Oxime Carbonates as Novelt-Butoxycarbonylating Reagents
    摘要:
    几种肟的叔丁氧羰基衍生物是通过相应的肟基碳酸氯制备的。其中,二乙基(叔丁氧羰氧亚氨基)丙二酸酯和2-(叔丁氧羰氧亚氨基)-2-苯基乙腈被用于在不同条件下制备叔丁氧羰氨基酸。结果总结在一个表格中。
    DOI:
    10.1246/bcsj.50.718
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文献信息

  • NOVEL WATER-SOLUBLE COMPLEXING AGENTS AND CORRESPONDING LANTHANIDE COMPLEXES
    申请人:CISBIO BIOASSAYS
    公开号:US20150361116A1
    公开(公告)日:2015-12-17
    The invention relates to complexing agents of formula (I): in which A, chrom1, chrom2 and chrom3 are as defined in the description. The invention also relates to the lanthanide complexes obtained from these complexing agents.
    该发明涉及公式(I)中的络合剂:其中A、chrom1、chrom2和chrom3如描述中所定义。该发明还涉及从这些络合剂获得的镧系金属络合物。
  • NOVEL COMPLEXING AGENTS AND CORRESPONDING LANTHANIDE COMPLEXES
    申请人:Lamarque Laurent
    公开号:US20140336373A1
    公开(公告)日:2014-11-13
    The present invention concerns complexing agents of formula (I) in which a, b, c, chrom 1 , chrom 2 , chrom 3 , R 3 , R 4 and R 5 are as defined in the description. The invention also concerns lanthanide complexes comprising said complexing agents, as well as a method for synthesizing said agents.
    本发明涉及具有式(I)中定义的a、b、c、chrom1、chrom2、chrom3、R3、R4和R5的络合剂。该发明还涉及包含所述络合剂的镧系金属络合物,以及一种合成所述络合剂的方法。
  • A New Synthesis of<i>O</i>-Benzyl-L-serine
    作者:Shui-Tein Chen、Kung-Tsung Wang
    DOI:10.1055/s-1989-27138
    日期:——
    An efficient three-step procedure to prepare O-benzyl-L-serine from serine in 85% overall yield using the 4-methoxybenzyloxycarbonyl group for N-protection.
    使用 4-甲氧基苄氧羰基进行 N 保护,从丝氨酸制备 O-苄基-L-丝氨酸的高效三步法,总产率达 85%。
  • Bright Mono-aqua Europium Complexes Based on Triazacyclononane That Bind Anions Reversibly and Permeate Cells Efficiently
    作者:Stephen J. Butler、Brian K. McMahon、Robert Pal、David Parker、James W. Walton
    DOI:10.1002/chem.201301273
    日期:2013.7.15
    determination of this anion in human serum, with Kd=37 mM (295 K). The complexes are internalised quickly into mammalian cells and exhibit a mitochondrial localisation at early time points, migrating after a few hours to reveal a predominant lysosomal distribution. Herein, we report the synthesis and complexation behaviour of strongly emissive europium (III) complexes that bind oxy‐anions in aqueous media
    由七齿的N 5 O 2配体制备了一系列五种euro(III)配合物,这些配体在λ = 330–355 nm范围内激发后在水中的亮度超过10 m M -1  cm -1。已经通过发射光谱滴定分析评估了几种氧阴离子的结合,其中简单的羧酸根,乳酸根和柠檬酸根的结合在配位水置换后涉及共同的连接模式。碳酸氢根的选择性可以快速测定人血清中的该阴离子,K d = 37 m M(295 K)。复合物迅速内化到哺乳动物细胞中,并在早期时间点显示线粒体定位,几个小时后迁移,显示出溶酶体的主要分布。本文中,我们报道了强发射性((III)配合物的合成和络合行为,该配合物在水性介质中与氧阴离子结合,具有与以前研究的系统截然不同的亲和力和选择性。
  • Substituted tryptamines, phenalkylamines and related compounds
    申请人:Interneuron Pharmaceuticals, Inc.
    公开号:US05403851A1
    公开(公告)日:1995-04-04
    This invention relates to novel substituted tryptamine and phenalkylamine and related compounds, pharmaceutical compositions thereof and methods of using said compounds and compositions for a number of pharmaceutical indications including (but not limited to): 1. central nervous system and psychiatric disorders (e.g., sleep disorders, epilepsy and other convulsive disorders, anxiety, psychiatric diseases, neurodegenerative diseases, fever); 2. chronobiological-based disorders (e.g., jet lag, delayed sleep syndrome, shift-work, seasonal affective disorder); 3. endocrine indications (e.g., contraception and infertility, precocious puberty, premenstrual syndrome, hyperprolactinemia, growth hormone deficiency); 4. cancer and other proliferative diseases; 5. immune system disorders and conditions associated with senescence; 6. ophthalmological diseases; 7. animal breeding (e.g., regulation of fertility, puberty, pelage color).
    本发明涉及新型取代色胺和苯基乙胺及其相关化合物,以及这些化合物和组合物的制药组合物和使用方法,用于多种药物适应症,包括但不限于:1.中枢神经系统和精神障碍(如睡眠障碍,癫痫和其他惊厥性障碍,焦虑,精神疾病,神经退行性疾病,发热);2.基于生物钟的疾病(如时差反应,延迟性睡眠综合征,轮班工作,季节性情感障碍);3.内分泌适应症(如避孕和不育,性早熟,经前综合征,高催乳素血症,生长激素缺乏);4.癌症和其他增生性疾病;5.免疫系统障碍和与衰老相关的疾病;6.眼科疾病;7.动物繁殖(如调节生育能力,青春期,皮毛颜色)。
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