3,4-(甲二氧基)异氰酸苯酯 | 69922-28-7

• 物质功能分类: 化学试剂 - 有机试剂 - 氰酸酯/异氰酸酯
• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 中文名称: 3,4-(甲二氧基)异氰酸苯酯
• 中文别名: 3,5-(甲基)苯基异氰酯酯；3,4-(亚甲二氧基)苯基异氰酸酯；3,4-(亚甲基二氧基)苯基异氰酸酯
• 英文名称: 5-isocyanato-1,3-benzodioxole
• 英文别名: 5-isocyanatobenzo[d][1,3]dioxole；3,4-(Methylenedioxy)phenyl isocyanate
• CAS: 69922-28-7
• 化学式: C₈H₅NO₃
• mdl: MFCD01863692
• 分子量: 163.133
• InChiKey: GTTXYMVUACJZRG-UHFFFAOYSA-N

物化性质

• 熔点：
  48-51 °C(lit.)
• 沸点：
  265.6±29.0 °C(Predicted)
• 密度：
  1.36±0.1 g/cm3(Predicted)
• 闪点：
  >230 °F

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  47.9
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT, TOXIC
• 危险品标志：
  Xn
• 安全说明：
  S22,S26,S36
• 危险类别码：
  R20/21/22,R36/37/38
• WGK Germany：
  3
• 海关编码：
  2932999099
• 危险品运输编号：
  UN 3335
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P264,P270,P271,P272,P280,P284,P301+P312+P330,P302+P352+P312,P304+P340+P312,P305+P351+P338,P333+P313,P337+P313,P342+P311,P403+P233,P405,P501
• 危险性描述：
  H302+H312+H332,H315,H317,H319,H334,H335
• 储存条件：
  2-8°C

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3,4-(Methylenedioxy)phenyl isocyanate
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. : 69922-28-7

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Inhalation (Category 4), H332
Acute toxicity, Dermal (Category 4), H312
Acute toxicity, Oral (Category 4), H302
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Respiratory sensitisation (Category 1), H334
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
Xn Harmful R20/21/22, 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 Danger
Hazard statement(s)
Harmful if swallowed.
Harmful in contact with skin.
Causes skin irritation.
Causes serious eye irritation.
Harmful if inhaled.
May cause allergy or asthma symptoms or breathing difficulties if inhaled.
May cause respiratory irritation.
Precautionary statement(s)
Avoid breathing dust.
Wear protective gloves/ protective clothing.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P342 + P311 If experiencing respiratory symptoms: Call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
Other hazards
Lachrymator.

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SECTION 3: Composition/information on ingredients
Substances
Formula : C8H5NO3
Molecular Weight : 163,13 g/mol
CAS-No. : 69922-28-7
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3,4-(Methylenedioxy)phenyl isocyanate
CAS-No. 69922-28-7 Acute Tox. 4; Skin Irrit. 2; Eye <= 100 %
Irrit. 2; Resp. Sens. 1; STOT
SE 3; H302, H312, H315,
H319, H332, H334, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3,4-(Methylenedioxy)phenyl isocyanate
CAS-No. 69922-28-7 Xn, R20/21/22 - R36/37/38 <= 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
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

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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

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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.

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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.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
Store under inert gas. Moisture sensitive.
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
Face shield and safety glasses 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 Melting point/range: 48 - 51 °C - lit.
point
f) Initial boiling point and no data available
boiling range
g) Flash point 110 °C - closed cup
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
Avoid moisture.
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
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
Cough, Shortness of breath, Headache, Nausea, Vomiting

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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. 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.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: 3335
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Aviation regulated solid, n.o.s. (3,4-(Methylenedioxy)phenyl isocyanate)
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: 9
Packaging group
ADR/RID: - IMDG: - IATA: III
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：

  3,4-(甲二氧基)异氰酸苯酯 生成 N-甲基-1,3-苯并二氧戊环-5-胺
  参考文献：
  名称：

  三丁基氢化锡自由基反应合成与硅环己烷环稠合的N-甲基菲啶酮衍生物

  摘要：

  (N-methyl-7-bromo-2,2-dimethyl-2-silatetralin-6-ylamino)veratraamide (8a) 和 -piperonamides (8b) 在沸腾的苯中使用氢化三丁基锡和 AIBN 进行自由基反应，得到两种 N-甲基菲啶酮衍生物（15 和 16），它们在芳酸部分的 6 位和 2 位环化。另一方面，N-甲基-N-(2-溴代甲基和2-溴哌啶基)-2,2-二甲基-2-silatetralin-6-carboxamides (14) 的类似反应分别产生 N-甲基菲啶酮衍生物 (17)唯一的产物，其中环化发生在 2-silatetralin 部分的 5 位。

  DOI：

  10.3987/com-05-s(k)64
• 作为产物：
  描述：

  胡椒酸 生成 3,4-(甲二氧基)异氰酸苯酯
  参考文献：
  名称：

  三丁基氢化锡自由基反应合成与硅环己烷环稠合的N-甲基菲啶酮衍生物

  摘要：

  (N-methyl-7-bromo-2,2-dimethyl-2-silatetralin-6-ylamino)veratraamide (8a) 和 -piperonamides (8b) 在沸腾的苯中使用氢化三丁基锡和 AIBN 进行自由基反应，得到两种 N-甲基菲啶酮衍生物（15 和 16），它们在芳酸部分的 6 位和 2 位环化。另一方面，N-甲基-N-(2-溴代甲基和2-溴哌啶基)-2,2-二甲基-2-silatetralin-6-carboxamides (14) 的类似反应分别产生 N-甲基菲啶酮衍生物 (17)唯一的产物，其中环化发生在 2-silatetralin 部分的 5 位。

  DOI：

  10.3987/com-05-s(k)64

文献信息

• IDO INHIBITORS
  申请人：BRISTOL-MYERS SQUIBB COMPANY

  公开号：US20160289171A1

  公开（公告）日：2016-10-06

  There are disclosed compounds that modulate or inhibit the enzymatic activity of indoleamine 2,3-dioxygenase (IDO), pharmaceutical compositions containing said compounds and methods of treating proliferative disorders, such as cancer, viral infections and/or inflammatory disorders utilizing the compounds of the invention.

  已披露的化合物可调节或抑制吲哌酮胺2,3-二氧化酶（IDO）的酶活性，含有该化合物的药物组合物以及利用本发明的化合物治疗增殖性疾病，如癌症、病毒感染和/或炎症性疾病的方法。
• Inhibitors of histone deacetylase
  申请人：——

  公开号：US20020177594A1

  公开（公告）日：2002-11-28

  Compounds having the formula 1 or therapeutically acceptable salts thereof, are histone deacetylase (HDAC) inhibitors. Preparation of the compounds, compositions containing the compounds, and treatment of diseases using the compounds are disclosed.

  具有以下化学式的化合物或其治疗上可接受的盐是组蛋白去乙酰化酶（HDAC）抑制剂。本文揭示了该化合物的制备、含有该化合物的组合物以及使用该化合物治疗疾病的方法。
• [EN] SUBSTITUTED QUINOLINE CCR5 RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RECEPTEUR CCR5 A BASE DE QUINOLEINE SUBSTITUES
  申请人：SCHERING AG

  公开号：WO2004002960A1

  公开（公告）日：2004-01-08

  The present invention relates to CCR5 receptor antagonists of formulae (1a) or (1b), enantiomers, diastereomers, salts and solvates thereof wherein R1, R2, R3, R4, R5, and R7 are as defined herein. The invention further includes a method of CCR5-mediated disorders employing such compounds.

  本发明涉及式（1a）或（1b）的CCR5受体拮抗剂，其对映体、二对映体、盐和溶剂合物，其中R1、R2、R3、R4、R5和R7如本文所定义。该发明还包括一种利用这些化合物治疗CCR5介导的疾病的方法。
• An automated, polymer-assisted strategy for the preparation of urea and thiourea derivatives of 15-membered azalides as potential antimalarial chemotherapeutics
  作者：Antun Hutinec、Renata Rupčić、Dinko Žiher、Kirsten S. Smith、Wilbur Milhous、William Ellis、Colin Ohrt、Zrinka Ivezić Schönfeld

  DOI：10.1016/j.bmc.2011.01.030

  日期：2011.3

  series of 15-membered azalide urea and thiourea derivatives has been synthesized and evaluated for their in vitro antimalarial activity against chloroquine-sensitive (D6), chloroquine/pyremethamine resistant (W2) and multidrug resistant (TM91C235) strains of Plasmodium falciparum. We have developed an effective automated synthetic strategy for the rapid synthesis of urea/thiourea libraries of a macrolide

  合成了一系列15元氮杂内酰胺脲和硫脲衍生物，并评估了它们对恶性疟原虫的氯喹敏感性（D6），氯喹/乙胺嘧啶抗性（W2）和多药耐药性（TM91C235）菌株的体外抗疟活性。我们已经开发出一种有效的自动化合成策略，用于大环内酯支架的尿素/硫脲库的快速合成。使用溶液相策略合成化合物，总收率为50–80％。大多数合成的化合物具有抑制作用。前三种化合物对所有三种菌株的效力比阿奇霉素高30-65倍，阿奇霉素具有抗疟疾活性。
• Isoindole-imide compounds and compositions comprising and methods of using the same
  申请人：Muller W. George

  公开号：US20070049618A1

  公开（公告）日：2007-03-01

  This invention relates to isoindole-imide compounds, and pharmaceutically acceptable salts, solvates, stereoisomers, and prodrugs thereof. Methods of use, and pharmaceutical compositions of these compounds are disclosed.

  这项发明涉及异吲哚-亚胺化合物，以及它们的药物可接受的盐、溶剂化物、对映异构体和前药。这些化合物的使用方法和药物组合物已经公开。