1,3,5-三溴-2-甲氧基-4-甲苯 | 41424-36-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 1,3,5-三溴-2-甲氧基-4-甲苯
• 中文别名: 1,3,5-三溴-2-甲氧基-4-甲基苯
• 英文名称: 2,4,6-tribromo-3-methylanisole
• 英文别名: 2,4,6-tribromo-3-methyl-anisole；2,4,6-Tribrom-3-methyl-anisol；Methyl-(2.4.6-tribrom-3-methyl-phenyl)-aether；2.4.6-Tribrom-3-methoxy-toluol；2.4.6-Tribrom-3-methyl-anisol；1,3,5-Tribromo-2-methoxy-4-methylbenzene
• CAS: 41424-36-6
• 化学式: C₈H₇Br₃O
• 分子量: 358.855
• InChiKey: NMPPAMFEYWGNCI-UHFFFAOYSA-N

物化性质

• 熔点：
  74-76 °C(lit.)
• 沸点：
  308-311 °C748 mm Hg(lit.)
• 密度：
  2.013±0.06 g/cm3(Predicted)
• LogP：
  4.629 (est)

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  9.2
• 氢给体数：
  0
• 氢受体数：
  1

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 1,3,5-Tribromo-2-methoxy-4-methylbenzene
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. : 41424-36-6

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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 - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C8H7Br3O
Molecular Weight : 358,85 g/mol
CAS-No. : 41424-36-6
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
Carbon oxides, Hydrogen bromide gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting 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
Do not let product enter drains.
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.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.
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
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 Melting point/range: 74 - 76 °C
point
f) Initial boiling point and 308 - 311 °C at 997 hPa
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

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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
Other decomposition products - no data available
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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  1,3,5-三溴-2-甲氧基-4-甲苯 在 氢溴酸 、 溶剂黄146 作用下， 生成 2,3,6-三溴对甲酚
  参考文献：
  名称：

  Mengele,H., Diss. S. 30, 34

  摘要：

  DOI：
• 作为产物：
  描述：

  间甲基苯甲醚 在 四氯化碳 、 溴 、 铁粉 作用下， 生成 1,3,5-三溴-2-甲氧基-4-甲苯
  参考文献：
  名称：

  Mengele,H., Diss. S. 28, 34

  摘要：

  DOI：

文献信息

• Effect of Cyclodextrins on Electrophilic Aromatic Bromination in Aqueous Solution
  作者：Paul G. Dumanski、Christopher J. Easton、Stephen F. Lincoln、Jamie S. Simpson

  DOI：10.1071/ch03102

  日期：——

  molecular reactors to change the ratios of the products of reactions of anisole, acetanilide, 3-methylanisole, and 3-methylacetanilide with pyridinium dichlorobromate. With anisole and acetanilide, bromination at the para position is favoured over ortho substitution, and the effect is greatest with α-cyclodextrin. In the reactions of the methylanisole and methylacetanilide, the cyclodextrins afford higher

  环糊精充当分子反应器以改变苯甲醚、乙酰苯胺、3-甲基苯甲醚和3-甲基乙酰苯胺与二氯溴酸吡啶鎓的反应产物的比率。对于苯甲醚和乙酰苯胺，对位溴化优于邻位取代，α-环糊精效果最大。在甲基苯甲醚和甲基乙酰苯胺的反应中，环糊精的一溴化物产率较高，二溴化物和三溴化物的产率较低，β-环糊精的效果最大。这些结果可归因于在环糊精中包含底物，限制了与甲氧基和乙酰氨基基团相邻的试剂的接近。4-溴苯甲醚、4-溴乙酰苯胺、4-溴-3-甲基苯甲醚和4-溴-3-甲基乙酰苯胺的产率因此从73增加到94，分别为 55 至 98、37 至 86 和 39 至 72%。或许更重要的是，相应副产品的数量大幅减少，从 27% 减少到 6%，从 45% 减少到 2%，从 63% 减少到 14%，从 61% 减少到 28%。由于反应在环境温度下很容易在水中发生，环糊精使它们非常有效。
• Supramolecular Assembly of Tris(4-carboxyphenyl)arenes: Relationship between Molecular Structure and Solid-State Catenation Motifs
  作者：Holden W. H. Lai、Ren A. Wiscons、Cassandra A. Zentner、Matthias Zeller、Jesse L. C. Rowsell

  DOI：10.1021/acs.cgd.5b01416

  日期：2016.2.3

  The crystal structures of seven 1,3,5-tris(4-carboxyphenyl)arenes with functionalized central arene rings are reported. The formation of (6,3) hcb hexagonal sheets as a result of carboxylic acid dimer formation was observed in most of the crystal structures, with the exception of two compounds with functional groups capable of forming hydrogen bonds, namely, 2,4,6-tris(4-carboxyphenyl)-1,3-diaminobenzene and 2,4,6-tris(4-carboxyphenyl)-3-methylaniline. These structures were found to incorporate THF solvent molecules in their hydrogen-bonding motif, giving rise to distorted pseudohexagonal arrays. Functional groups on the central ring were found to influence stacking distances, stacking offsets, inclination angles, degree of catenation, and dimensions of solvent-occupied channels. To better understand and appreciate these complicated crystal structures, they were categorized into four distinct stacking/catenation families: simple stacking, single-layer offset catenation, double-layer offset catenation, and rotated-layer catenation. The unique structure of the unfunctionalized parent compound 1,3,5-tris(4-carboxyphenyl)benzene is rationalized in light of the structural behavior of its derivatives.

  报告了七种具有官能化中央炔环的 1,3,5-三（4-羧基苯基）炔的晶体结构。在大多数晶体结构中都观察到了由于羧酸二聚体的形成而形成的 (6,3) hcb 六边形薄片，但有两种化合物除外，它们的官能团能够形成氢键，这两种化合物是 2,4,6- 三（4-羧基苯基）-1,3-二氨基苯和 2,4,6- 三（4-羧基苯基）-3-甲基苯胺。研究发现，这些结构的氢键基团中含有四氢呋喃溶剂分子，从而形成了扭曲的假六边形阵列。研究发现，中心环上的官能团会影响堆叠距离、堆叠偏移、倾斜角度、斤化程度以及溶剂占据通道的尺寸。为了更好地理解和认识这些复杂的晶体结构，我们将它们分为四个不同的堆叠/卡氏化系列：简单堆叠、单层偏移卡氏化、双层偏移卡氏化和旋转层卡氏化。根据 1,3,5-三（4-羧基苯基）苯衍生物的结构行为，合理解释了未官能化母体化合物 1,3,5-三（4-羧基苯基）苯的独特结构。
• Mengele,H., Diss. <T. H. Muenchen 1925> S. 28, 34
  作者：Mengele,H.

  DOI：——

  日期：——
• Synthesis of isomers of rhodamine 575 and rhodamine 6G as new laser dyes
  作者：Claudine Scala-Valéro、Denis Doizi、Gérald Guillaumet

  DOI：10.1016/s0040-4039(99)00914-4

  日期：1999.6

  Two new laser dyes of the rhodamine family, substituted at C-l and C-8, were prepared by condensation of phthalic anhydride with 3-ethylamino-5-methylphenol. Two methodologies have been investigated for the preparation of the latter, (C) 1999 Published by Elsevier Science Ltd. All rights reserved.
• Kohn; Segel, Monatshefte fur Chemie, 1925, vol. 46, p. 669
  作者：Kohn、Segel

  DOI：——

  日期：——