2,2-二氟-1,3-苯并二恶茂-4-甲醛 | 119895-68-0

• 物质功能分类: 有机原料 - 醛类化合物
• 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: 2,2-二氟-1,3-苯并二恶茂-4-甲醛
• 中文别名: 2,2-二氟-1,3-苯并间二氧-4-甲醛；2,2-二氟-4-甲酰基苯并间二氧杂环戊烯；二氟胡椒环-4-甲醛；咯菌腈中间体；2,2-二氟胡椒环-4-甲醛
• 英文名称: 2,2-difluoro-1,3-benzodioxole-4-carbaldehyde
• 英文别名: 2,2-difluoro-1,3-benzodioxol-4-yl-carbaldehyde；2,2-difluoro-2H-1,3-benzodioxole-4-carbaldehyde
• CAS: 119895-68-0
• 化学式: C₈H₄F₂O₃
• mdl: MFCD00792419
• 分子量: 186.115
• InChiKey: NIBFJPXGNVPNHK-UHFFFAOYSA-N

物化性质

• 沸点：
  99-101 °C(Press: 14 Torr)
• 密度：
  1.423 g/mL at 25 °C
• 闪点：
  91℃
• LogP：
  2.2 at 25℃ and pH6.9

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  13
• 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：
  35.5
• 氢给体数：
  0
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• WGK Germany：
  3
• 海关编码：
  2932999099
• 危险类别：
  IRRITANT
• 安全说明：
  S26,S36
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335
• 储存条件：
  `-20°C`

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 2,2-Difluoro-1,3-benzodioxole-4-carboxaldehyde
CAS-No. : 119895-68-0

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Skin irritation (Category 2)
Eye irritation (Category 2)
Skin sensitization (Category 1)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Irritating to eyes, respiratory system and skin. May cause sensitization by skin contact.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
Causes skin irritation.
May cause an allergic skin reaction.
Causes serious eye irritation.
May cause respiratory irritation.
Precautionary statement(s)
Avoid breathing vapours.
Wear protective gloves.
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
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R36/37/38 Irritating to eyes, respiratory system and skin.
R43 May cause sensitization by skin contact.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36/37 Wear suitable protective clothing and gloves.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 2,2-Difluoro-1,3-benzodioxole-4-carbaldehyde
4-Formyl-2,2-difluoro-1,3-benzodioxole
2,2-Difluorobenzo[d][1,3]dioxole
Formula : C7H4F2O2
Molecular Weight : 158,10 g/mol
Component Concentration
2,2-DIFLUORO-1,3-BENZODIOXOLE-4-CARBOXALDEHYDE
CAS-No. 119895-68-0 -

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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
Do NOT induce vomiting. 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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
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 fluoride
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
Use water spray to cool unopened containers.

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapors, mist or gas. Ensure adequate ventilation.
Remove all sources of ignition. Evacuate personnel to safe areas. Beware of vapours accumulating to
form explosive concentrations. Vapours can accumulate in low areas.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains. Discharge into the
environment must be avoided.
Methods and materials for containment and cleaning up
Contain spillage, and then collect with an electrically protected vacuum cleaner or by wet-brushing and
place in container for disposal according to local regulations (see section 13). 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 inhalation of vapour or mist.
Keep away from sources of ignition - No smoking.Take measures to prevent the build up of electrostatic
charge.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Recommended storage temperature: -20 °C
Handle under nitrogen, protect from moisture. Store under nitrogen. Moisture sensitive.
Specific end uses
no data available

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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
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: liquid
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 62 - 64 °C at 0,9 hPa
boiling range
g) Flash point 91,1 °C
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 1,423 g/cm3
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 1,929
octanol/water
p) Autoignition 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
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
Heat, flames and sparks.
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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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 sensitization
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
May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes serious eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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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
no data available
Other adverse effects
Toxic to aquatic life.
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
This combustible material may be burned in a chemical incinerator equipped with an afterburner and
scrubber. 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
no data available

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2,2-二氟-1,3-苯并二恶茂-4-甲醛 在 sodium tetrahydroborate 、 溴 、 三苯基膦 作用下， 以 甲醇 、 乙醇 、 乙腈 为溶剂， 反应 8.25h， 生成 (2,2-difluoro-1,3-benzodioxol-4-yl)acetonitrile
  参考文献：
  名称：

  O-和N-功能化2,2-二氟1,3-苯并二氧杂环己烷的同源系列：有机金属方法学练习

  摘要：

  2,2-二氟-1,3-苯并二氧杂环戊烯（一种异常酸性的芳烃）通过 4-锂化中间体转化为三打以上的新衍生物。被认为是一个案例研究。锂化物质被 C0-亲电试剂（4-甲苯磺酰叠氮化物、氟二甲氧基硼烷、碘）、C1-亲电试剂（二氧化碳、N,N-二甲基甲酰胺、甲醛、二甲基硫酸盐）、C2-亲电试剂（草酸二酯、环氧乙烷）捕获)、C3-亲电试剂（氧杂环丁烷）和高级烷基碘。所得羧酸2,2-二氟-1,3-苯并二氧杂环戊烯-4-羧酸可用有机锂化合物处理。得到酮和醛 2,2-difluoro-1,3-benzodioxole-4-carboxaldehyde 可以在碱性条件下与硝基甲烷或乙酸酐缩合。如果没有用三氧化铬氧化成相应的羧酸，则化合物，例如，4-(3-羟丙基)-2,2-difluoro-1,3-benzodioxole 可以转化为相应的溴化物或磺酸盐。他们与氮contg缩合。C0-亲核试剂（羟胺、叠氮化钠、

  DOI：

  10.1002/ejoc.200390079
• 作为产物：
  描述：

  4-dichloromethyl-2,2-difluorobenzo[1,3]dioxole 在 甲酸 作用下， 生成 2,2-二氟-1,3-苯并二恶茂-4-甲醛
  参考文献：
  名称：

  Process for the preparation of 2,2-difluorobenzo[1.3]dioxolecarbaldehydes

  摘要：

  如果使用氯化甲基苯并[1.3]二噁烷，然后将得到的二氯甲基-2,2-二氯苯并[1.3]二噁烷与氢氟酸氟化，再将通过该过程获得的二氯甲基-2,2-二氟苯并[1.3]二噁烷与羧酸反应，就可以以特别优势的方式制备2,2-二氟苯并[1.3]二噁烷-醛。

  公开号：

  US05637737A1

文献信息

• [EN] 1,4-DISUBSTITUTED PIPERIDINE DERIVATIVES AND THEIR USE AS 11-BETAHSD1 INHIBITORS<br/>[FR] DERIVES DE PIPERIDINE 1,4 DISUBSTITUEE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE 11-BETAHSD1
  申请人：ASTRAZENECA AB

  公开号：WO2004033427A1

  公开（公告）日：2004-04-22

  The use of a compound of formula (I) in the manufacture of a medicament for use in the inhibition of 11βHSD1 is described.

  使用式(I)的化合物制造用于抑制11βHSD1的药物。
• [EN] BIARYL DERIVATIVES AS YAP/TAZ-TEAD PROTEIN-PROTEIN INTERACTION INHIBITORS<br/>[FR] DÉRIVÉS BIARYLE EN TANT QU'INHIBITEURS D'INTERACTION PROTÉINE-PROTÉINE YAP/TAZ-TEAD
  申请人：NOVARTIS AG

  公开号：WO2021186324A1

  公开（公告）日：2021-09-23

  The present invention provides a compound of formula (I) or a pharmaceutically acceptable salt thereof; (I) a method for manufacturing said compound, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition comprising said compound.

  本发明提供了化合物(I)或其药学上可接受的盐；(I)制造所述化合物的方法及其治疗用途。本发明还提供了药理活性剂的组合物和包括所述化合物的药物组合。
• LXR AGONISTS AND USES THEREOF
  申请人：Martinez Eduardo J.

  公开号：US20170066791A1

  公开（公告）日：2017-03-09

  This invention features compounds that modulate the activity of liver X receptors, pharmaceutical compositions including the compounds of the invention, and methods of utilizing those compositions for modulating the activity of liver X receptors in the treatment of cancer.

  这项发明涉及调节肝X受体活性的化合物，包括该发明的化合物的药物组合物，以及利用这些组合物调节肝X受体活性治疗癌症的方法。
• [EN] LXR AGONISTS AND USES THEREOF<br/>[FR] AGONISTES DU RÉCEPTEUR X DU FOIE ET LEURS UTILISATIONS
  申请人：RGENIX INC

  公开号：WO2015106164A1

  公开（公告）日：2015-07-16

  This invention features compounds that modulate the activity of liver X receptors, pharmaceutical compositions including the compounds of the invention, and methods of utilizing those compositions for modulating the activity of liver X receptors in the treatment of cancer.

  这项发明涉及调节肝X受体活性的化合物，包括该发明的化合物的药物组合物，以及利用这些组合物调节肝X受体活性以治疗癌症的方法。
• [EN] ISOXAZOLINE DERIVATIVES AND THEIR USE AS HERBICIDES<br/>[FR] DÉRIVÉS D'ISOXAZOLINE ET LEUR UTILISATION COMME HERBICIDES
  申请人：SYNGENTA LTD

  公开号：WO2006024820A1

  公开（公告）日：2006-03-09

  Compounds of formula (I) wherein the substituents are as defined in claim 1, are suitable for use as herbicides. Also claimed is a process for the preparation of compounds of the formula I, wherein m is 2 and n is 1, and the other substituents are defined as in claim 1, formula (Ia) by reacting a compound of the formula Ia in a single step or stepwise in succession with compounds of the formula R5-X and/or R6-X, wherein R5 and R6 are as defined in claim 1, and X is a leaving group, and a process for the preparation of compounds of the formula I, wherein R6 is C1­-C10alkyl or halogen, m is 2 and n is 1, and the other substituents are defined as in claim 1, formula (Ib) by reacting a compound of the formula 1b with a compound of the formula R5-X, wherein R5 is as defined in claim 1, and X is a leaving group, and a process for the preparation of compounds of the formula I, wherein R5 is chlorine, bromine or iodine, m is 1 or 2, and n is 1, and the other substituents are defined as in claim 1, formula (Ic) by reacting a compound of the formula le with an N- halosuccinimide and an oxidising agent.

  式(I)中的化合物，其中取代基如权利要求1所定义，适用作为除草剂。还声明了一种制备式I的化合物的方法，其中m为2，n为1，其他取代基如权利要求1所定义，通过将式Ia的化合物与式R5-X和/或R6-X的化合物在单步或连续逐步反应，其中R5和R6如权利要求1所定义，X为脱离基，制备式(Ia)的方法，并声明了一种制备式I的化合物的方法，其中R6为C1-C10烷基或卤素，m为2，n为1，其他取代基如权利要求1所定义，通过将式1b的化合物与式R5-X的化合物反应，其中R5如权利要求1所定义，X为脱离基，制备式(Ib)的方法，并声明了一种制备式I的化合物的方法，其中R5为氯、溴或碘，m为1或2，n为1，其他取代基如权利要求1所定义，通过将式le的化合物与N-卤代琥珀酰亚胺和氧化剂反应，制备式(Ic)的方法。