3-溴-5-乙氧基-4-甲氧基苯甲醛 | 81805-97-2

• 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: 3-溴-5-乙氧基-4-甲氧基苯甲醛
• 英文名称: 5-bromo-3-ethoxy-4-methoxybenzaldehyde
• 英文别名: 3-Brom-4-methoxy-5-aethoxy-benzaldehyd；5-Brom-4-methoxy-3-aethoxy-benzaldehyd；3-Bromo-5-ethoxy-4-methoxybenzaldehyde
• CAS: 81805-97-2
• 化学式: C₁₀H₁₁BrO₃
• mdl: MFCD02256580
• 分子量: 259.1
• InChiKey: REGQXFPWCZJUGY-UHFFFAOYSA-N

物化性质

• 沸点：
  327.6±37.0 °C(Predicted)
• 密度：
  1.425±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

安全信息

• 海关编码：
  2913000090

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-Bromo-5-Ethoxy-4-Methoxybenzaldehyde
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

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SECTION 2: Hazards identification
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
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.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 259,1 g/mol
No components need to be disclosed according to the applicable regulations.

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SECTION 4: First aid measures
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
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.
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
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapours, mist or gas.
For personal protection see section 8.
Environmental precautions
No special environmental precautions required.
Methods and materials for containment and cleaning up
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
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

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
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
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
No special environmental precautions required.

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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 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

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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

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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
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.

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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
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

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SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
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
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

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SECTION 16: Other information
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：

  3-溴-5-乙氧基-4-甲氧基苯甲醛 在 盐酸 、 sodium hydroxide 、 正丁基锂 、 2-甲基-2-丁烯 、 dimethyl sulfide borane 、 碘 作用下， 反应 3.25h， 生成 1-ethoxy-3-ethylsulfanyl-5-(2-iodoethyl)-2-methoxybenzene
  参考文献：
  名称：

  拟精神病药物的硫类似物。3.甲斯卡灵及其单硫代类似物的乙基同系物。

  摘要：

  合成了麦斯卡林单，二和三乙氧基同系物的所有可能的单硫代类似物，并在人体中进行了药理学评估。在乙胺链对位的环位置进行的修饰，无论是被硫原子，更长的烷基链，还是两者都被修饰，都会导致中枢神经系统活性高的化合物。还合成了4-正丙氧基和4-正丁氧基同系物及其相应的4-硫代类似物，并进行了药理学评价。丙基同系物保留了高效力，但是丁基（具有或不具有硫原子）导致活性降低。间乙基或间硫代类似物保留一些中心作用，但是二乙氧基，尤其是三乙氧基同系物作为拟精神病药物相对无效。

  DOI：

  10.1021/jm00373a013
• 作为产物：
  描述：

  3-乙氧基-4-甲氧基苯甲醛 在 N-溴代丁二酰亚胺(NBS) 作用下， 反应 0.03h， 以45%的产率得到3-溴-5-乙氧基-4-甲氧基苯甲醛
  参考文献：
  名称：

  Sarma, Jagarlapudi A.R.P.; Nagaraju, Akula; Majumdar, Kanak K., Journal of the Chemical Society. Perkin Transactions 2 (2001), 2000, # 6, p. 1119 - 1123

  摘要：

  DOI：

文献信息

• Synthesis of 3′H-cyclopropa[1,9](C60-I h)[5,6]fullerenes from 2′-aryl-1′,1′-dimethyl-2′,5′-dihydro-1′H-pyrrolo[3′,4′:1,9]-(C60-I h)[5,6]fulleren-1-ium iodides
  作者：G. V. Markin、S. Yu. Ketkov、M. A. Lopatin、A. S. Shavyrin、V. A. Kuropatov、G. A. Domrachev

  DOI：10.1134/s1070428017030216

  日期：2017.3

  New 1′,1′-dimethyl-2′,5′-dihydro-1′H-pyrrolo[3′,4′:1,9](C60-I h)[5,6]fulleren-1-ium iodides containing different aryl groups in position 2 of the pyrrolidine ring have been synthesized. Their reactions with bis-(toluene)chromine afforded the corresponding 3′-aryl-3′H-cyclopropa[1,9](C60-I h)[5,6]fullerenes.

  新1'，1'-二甲基-2'，5'-二氢-1' ħ吡咯并[3'，4'：1,9]（C 60 -我 ħ）[5,6] fulleren -1-鎓已经合成了在吡咯烷环的2位含有不同芳基的碘化物。它们与双- （甲苯）chromine反应，得到相应的3'-芳-3' ħ -cyclopropa [1,9]（C 60 -我 ħ）[5,6]富勒烯。
• Novel 2-methoxyacylhydrazones as potent, selective PDE10A inhibitors with activity in animal models of schizophrenia
  作者：Neil S. Cutshall、Rene Onrust、Alex Rohde、Sasha Gragerov、Lauren Hamilton、Kevin Harbol、Hui-Rong Shen、Shawn McKee、Charles Zuta、Galina Gragerova、Vince Florio、Thomas N. Wheeler、Jennifer L. Gage

  DOI：10.1016/j.bmcl.2012.07.007

  日期：2012.9

  A series of 2-methoxyacylhydrazones were optimized to yield compounds with high affinity for PDE10A. Several compounds demonstrated efficacy in animal models of schizophrenia, including conditioned avoidance response and a pro-psychotic phencyclidine hyperactivity model. (C) 2012 Elsevier Ltd. All rights reserved.
• Jacob, Peyton; Shulgin, Alexander T., Synthetic Communications, 1981, vol. 11, # 12, p. 969 - 978
  作者：Jacob, Peyton、Shulgin, Alexander T.

  DOI：——

  日期：——
• Sarma, Jagarlapudi A.R.P.; Nagaraju, Akula; Majumdar, Kanak K., Journal of the Chemical Society. Perkin Transactions 2 (2001), 2000, # 6, p. 1119 - 1123
  作者：Sarma, Jagarlapudi A.R.P.、Nagaraju, Akula、Majumdar, Kanak K.、Samuel, Purnima M.、Das, Indira、Roy, Sujit、McGhie, Alistair J.

  DOI：——

  日期：——
• Sulfur analogs of psychotomimetic agents. 30. Ethyl homologs of mescaline and their monothioanalogs
  作者：Peyton Jacob、Alexander T. Shulgin

  DOI：10.1021/jm00373a013

  日期：1984.7

  monothio analogues of the mono-, di-, and triethoxy homologues of mescaline have been synthesized and pharmacologically evaluated in man. Modifications at the ring position para to the ethylamine chain, either with a sulfur atom, a longer alkyl chain, or both, lead to compounds of high central nervous system activity. The 4-n-propoxy and 4-n-butoxy homologues and their corresponding 4-thio analogues were

  合成了麦斯卡林单，二和三乙氧基同系物的所有可能的单硫代类似物，并在人体中进行了药理学评估。在乙胺链对位的环位置进行的修饰，无论是被硫原子，更长的烷基链，还是两者都被修饰，都会导致中枢神经系统活性高的化合物。还合成了4-正丙氧基和4-正丁氧基同系物及其相应的4-硫代类似物，并进行了药理学评价。丙基同系物保留了高效力，但是丁基（具有或不具有硫原子）导致活性降低。间乙基或间硫代类似物保留一些中心作用，但是二乙氧基，尤其是三乙氧基同系物作为拟精神病药物相对无效。