3-氰基-4-二甲胺基-2-氟代苯甲醛 | 148901-53-5

• 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-氰基-4-二甲胺基-2-氟代苯甲醛
• 中文别名: 3-氰基-4-二甲氨基-2-氟苯甲醛；6-二甲氨基-2-氟-3-甲酰苯甲腈
• 英文名称: 3-cyano-4-(dimethylamino)-2-fluoro-benzaldehyde
• 英文别名: 6-(dimethylamino)-2-fluoro-3-formylbenzonitrile；6-dimethylamino-2-fluoro-3-formyl-benzonitrile；3-cyano-4-dimethylamino-2-fluoro-benzaldehyde；6-dimethylamino-2-fluoro-3-formylbenzonitrile；3-cyano-4-dimethylamino-2-fluorobenzaldehyde
• CAS: 148901-53-5
• 化学式: C₁₀H₉FN₂O
• mdl: MFCD00052668
• 分子量: 192.193
• InChiKey: ZGQREXNGDAXSQI-UHFFFAOYSA-N

物化性质

• 熔点：
  122-124°C
• 沸点：
  309.0±42.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  44.1
• 氢给体数：
  0
• 氢受体数：
  4

安全信息

• 危险等级：
  TOXIC
• 危险品标志：
  T
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R20/21/22

SDS

Name:	6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile 95+% Material Safety Data Sheet
Synonym:	3-Cyano-4-dimethylamino-2-fluorobenzaldehyd
CAS:	148901-53-5

Section 1 - Chemical Product MSDS Name:6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile 95+% Material Safety Data Sheet
Synonym:3-Cyano-4-dimethylamino-2-fluorobenzaldehyd

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
148901-53-5	6-(Dimethylamino)-2-fluoro-3-formylben	95+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 148901-53-5: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 125 - 127 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C10H9FN2O
Molecular Weight: 192

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Reducing agents, oxidizing agents, amines.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen fluoride gas, fluorine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 148901-53-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.*
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
IMO
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing Group: III
RID/ADR
Shipping Name: NITRILES, TOXIC, N.O.S.
Hazard Class: 6.1
UN Number: 3276
Packing group: III

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 148901-53-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 148901-53-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 148901-53-5 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氰基-4-二甲胺基-2-氟代苯甲醛 在 palladium on activated charcoal 氢气 、 三乙胺 作用下， 以 甲醇 、 甲苯 为溶剂， 50.0 ℃ 、6.89 kPa 条件下， 反应 1.5h， 生成 Ethoxycarbonyl 3-[3-cyano-4-(dimethylamino)-2-fluorophenyl]propanoate
  参考文献：
  名称：

  苯乙基噻唑基硫脲（PETT）化合物是一类新的HIV-1逆转录酶抑制剂。2. PETT类似物的合成和进一步的构效关系研究。

  摘要：

  苯乙基噻唑基硫脲（PETT）衍生物已被鉴定为HIV-1 RT的一系列新的非核苷抑制剂。此类化合物的构效关系研究确定了N- [2-（2-吡啶基）乙基] -N'-[2-（5-溴吡啶基）]-硫脲盐酸盐（卓维定； LY300046.HCl）作为高效的抗HIV-1药物。Trovirdine目前正处于一期临床试验中，有望用于治疗AIDS。正在扩展这些结构-活性关系研究以鉴定该系列中具有改进性能的其他化合物。这里描述了这项工作的一部分。研究了各种取代或未取代的杂芳族环取代PETT化合物的两个芳族部分。此外，还研究了苯环上多重取代的影响。在细胞培养测定中，对野生型和构建的HIV-1 RT突变体以及野生型HIV-1及其衍生的突变病毒Ile100和Cys181测定了抗病毒活性。在双突变病毒HIV-1（Ile 100 / Asn103）和HIV-1（Ile100 / Cys181）上确定了一些选定的化合物。合成

  DOI：

  10.1021/jm950639r

文献信息

• Indol-3-yl derivatives
  申请人：——

  公开号：US20040138284A1

  公开（公告）日：2004-07-15

  Indol-3-yl derivatives of the general formula I 1 in which A, B, X, R 1 , R 2 , R 3 , R 4 , R 5 , n and m are as defined in Patent Claim 1, and their physiologically acceptable salts or solvates are integrin inhibitors and can be employed for combating thromboses, cardiac infarction, coronary heart diseases, arteriosclerosis, inflammations, tumours, osteoporosis, rheumatic arthritis, macular degenerative disease, diabetic retinopathy, infections and restenosis after angioplasty or in pathological processes maintained or propagated by angiogenesis.

  通用公式I的Indol-3-基衍生物 其中A、B、X、R1、R2、R3、R4、R5、n和m的定义如专利权要求书中所定义 1， 及其生理上可接受的盐或溶剂是整合素抑制剂，可用于对抗血栓形成、心肌梗死、冠心病、动脉硬化、炎症、肿瘤、骨质疏松症、风湿性关节炎、黄斑变性疾病、糖尿病视网膜病变、感染以及血管成形术后的再狭窄或由血管生成维持或传播的病理过程。
• [EN] PIPERIDINETRIOL DERIVATIVES AS INHIBITORS OF GLYCOSYLCERAMIDE SYNTHASE<br/>[FR] UTILISATION DE DERIVES DU PIPERIDINETRIOL EN TANT QU'INHIBITEURS DE LA GLYCOSYLCERAMIDE SYNTHASE
  申请人：OXFORD GLYCOSCIENCES UK LTD

  公开号：WO2004007453A1

  公开（公告）日：2004-01-22

  Compounds of formula (I): wherein R represents various substituent groups, are useful as inhibitors of glucosylceramide synthase.

  式（I）的化合物：其中R代表各种取代基团，可用作葡萄糖酰胺合成酶的抑制剂。
• [EN] CYCLOBUTYL SUBSTITUTED PYRROLOPYRIDINE AND PYRROLOPYRIMIDINE DERIVATIVES AS JAK INHIBITORS<br/>[FR] DÉRIVÉS PYRROLOPYRIDINE ET PYRROLOPYRIMIDINE À SUBSTITUTION CYCLOBUTYLE UTILISÉS COMME INHIBITEURS DES JAK
  申请人：INCYTE CORP

  公开号：WO2012068450A1

  公开（公告）日：2012-05-24

  The present invention provides cyclobutyl substituted pyrrolopyrimidines and pyrrolopyridines of Formula I: wherein X, Y, Z, L, A, R5, n and m are defined above, as well as their compositions and methods of use, that modulate the activity of Janus kinases (JAKs) and are useful in the treatment of diseases related to the activity of JAKs including, for example, inflammatory disorders, autoimmune disorders, cancer, and other diseases.

  本发明提供了式I的环丁基取代的吡咯并嘧啶和吡咯并吡啶：其中X、Y、Z、L、A、R5、n和m如上定义，以及它们的组合物和使用方法，用于调节Janus激酶（JAKs）的活性，并且在治疗与JAKs活性相关的疾病中是有用的，例如炎症性疾病、自身免疫疾病、癌症和其他疾病。
• Bicyclic pyrazole compounds as antibacterial agents
  申请人：Allison D. Brett

  公开号：US20060223810A1

  公开（公告）日：2006-10-05

  Antibacterial compounds, compositions containing them, and methods of use for the inhibition of bacterial activity and the treatment, prevention or inhibition of bacterial infection.

  抗菌化合物、含有它们的组合物以及用于抑制细菌活性以及治疗、预防或抑制细菌感染的方法。
• PIPERIDIN-4-YL AZETIDINE DERIVATIVES AS JAK1 INHIBITORS
  申请人：Huang Taisheng

  公开号：US20110224190A1

  公开（公告）日：2011-09-15

  The present invention provides piperidin-4-yl azetidine derivatives, as well as their compositions and methods of use, that modulate the activity of Janus kinase 1 (JAK1) and are useful in the treatment of diseases related to the activity of JAK1 including, for example, inflammatory disorders, autoimmune disorders, cancer, and other diseases.

  本发明提供了哌啶-4-基氮杂环丙烷衍生物，以及它们的组合物和使用方法，这些衍生物调节Janus激酶1（JAK1）的活性，并且在治疗与JAK1活性相关的疾病方面具有用处，例如炎症性疾病、自身免疫性疾病、癌症和其他疾病。