3-氯-5-氟苄醇 | 79944-64-2

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟苄醇系列
• 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-氯-5-氟苄醇
• 中文别名: 3-氯-5-氟苯甲醇
• 英文名称: (3-chloro-5-fluorophenyl)methanol
• 英文别名: 3-chloro-5-fluorobenzyl alcohol
• CAS: 79944-64-2
• 化学式: C₇H₆ClFO
• 分子量: 160.575
• InChiKey: VJTJBAMDTCIMOB-UHFFFAOYSA-N

物化性质

• 沸点：
  224℃
• 密度：
  1.344
• 闪点：
  90℃
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R22,R36/37/38
• 海关编码：
  2906299090
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340+P312,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H315,H319,H335

SDS

Name:	3-Chloro-5-fluorobenzyl alcohol 99% Material Safety Data Sheet
Synonym:	None Known
CAS:	79944-64-2

Section 1 - Chemical Product MSDS Name:3-Chloro-5-fluorobenzyl alcohol 99% Material Safety Data Sheet
Synonym:None Known

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
79944-64-2	3-Chloro-5-fluorobenzyl alcohol	99%	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.

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Section 4 - FIRST AID MEASURES
Eyes: Immediately 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. 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:
Treat symptomatically and supportively.

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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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
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# 79944-64-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
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: Liquid
Color: clear yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C7H6ClFO
Molecular Weight: 160.57

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, excess heat.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Will not occur.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 79944-64-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-5-fluorobenzyl alcohol - 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: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 79944-64-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 79944-64-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 79944-64-2 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

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  3-氯-5-氟苯甲酸	3-chloro-5-fluorobenzoic acid	25026-64-6	C7H4ClFO2	174.559

• 下游产品

  中文名称	英文名称	CAS号	化学式	分子量
  3-氯-5-氟苯甲醛	3-chloro-5-fluorobenzaldehyde	90390-49-1	C7H4ClFO	158.56
  3-氯-5-氟溴苄	1-(bromomethyl)-3-chloro-5-fluorobenzene	493024-39-8	C7H5BrClF	223.472
  1-(3-氯-5-氟-苯基)-N-甲基甲胺	Benzenemethanamine, 3-chloro-5-fluoro-N-methyl-	90390-34-4	C8H9ClFN	173.618
  ——	Benzenemethanamine, 3-chloro-N-ethyl-5-fluoro-	90390-35-5	C9H11ClFN	187.644
  ——	Benzenemethanamine, 3-chloro-5-fluoro-N-propyl-	90390-36-6	C10H13ClFN	201.671
  ——	Benzenemethanamine, N-butyl-3-chloro-5-fluoro-	90390-37-7	C11H15ClFN	215.698

反应信息

• 作为反应物：
  描述：

  3-氯-5-氟苄醇 在 manganese(IV) oxide 作用下， 以 苯 为溶剂， 反应 24.0h， 以73%的产率得到3-氯-5-氟苯甲醛
  参考文献：
  名称：

  Benzylamines: synthesis and evaluation of antimycobacterial properties

  摘要：

  The synthesis of benzylamines with various N-alkyl chains and substituents in the aromatic system as well as their evaluation on Mycobacterium tuberculosis H 37 Ra are described. The most active compounds in this test, N-methyl-3-chlorobenzylamine (19, MIC 10.2 micrograms/mL), N-methyl-3,5-dichlorobenzylamine (93, MIC 10.2 micrograms/mL), and N-butyl-3,5-difluorobenzylamine (103, MIC 6.4 micrograms/mL), also exhibited a marked inhibitory effect on Mycobacterium marinum and Mycobacterium lufu used for the determination of antileprotic properties. The combinations of 93 with aminosalicylic acid, streptomycin, or dapsone exert marked supra-additive effects on M. tuberculosis H 37 Ra.

  DOI：

  10.1021/jm00375a005
• 作为产物：
  描述：

  3-氨基-5-硝基苯甲醇 在 盐酸 、 tetrafluoroboric acid 、 亚硝酸 、 铁粉 、 copper(l) chloride 、 copper dichloride 、 sodium nitrite 作用下， 以 乙醇 为溶剂， 反应 1.0h， 生成 3-氯-5-氟苄醇
  参考文献：
  名称：

  Benzylamines: synthesis and evaluation of antimycobacterial properties

  摘要：

  The synthesis of benzylamines with various N-alkyl chains and substituents in the aromatic system as well as their evaluation on Mycobacterium tuberculosis H 37 Ra are described. The most active compounds in this test, N-methyl-3-chlorobenzylamine (19, MIC 10.2 micrograms/mL), N-methyl-3,5-dichlorobenzylamine (93, MIC 10.2 micrograms/mL), and N-butyl-3,5-difluorobenzylamine (103, MIC 6.4 micrograms/mL), also exhibited a marked inhibitory effect on Mycobacterium marinum and Mycobacterium lufu used for the determination of antileprotic properties. The combinations of 93 with aminosalicylic acid, streptomycin, or dapsone exert marked supra-additive effects on M. tuberculosis H 37 Ra.

  DOI：

  10.1021/jm00375a005

文献信息

• [EN] TETRAZOLINONE COMPOUNDS AND ITS USE AS PESTICIDES<br/>[FR] COMPOSÉS DE TÉTRAZOLINONE ET LEUR UTILISATION EN TANT QUE PESTICIDES
  申请人：SUMITOMO CHEMICAL CO

  公开号：WO2013162072A1

  公开（公告）日：2013-10-31

  The present invention provides a compound having an excellent efficacy for controlling pests. A tetrazolinone compound of a formula (1): [wherein R1 represents an C6-C16 aryl group, an C1-C12 alkyl group, or a C3-C12 cycloalkyl group, etc., which each optionally be substituted; R2, R3, R4 and R5 represent independently of each other a hydrogen atom, a halogen atom or an C1-C3 alkyl group, etc.; R6 represents an C1-C6 alkyl group, a C3-C6 cycloalkyl group, a halogen atom, a C1-C6 haloalkyl group, an C2-C6 alkenyl group, an C1-C6 alkoxy group, or a C1-C6 haloalkoxy group, etc.; R7, R8 and R9 represent independently of each other a hydrogen atom, a halogen atom, or an C1-C4 alkyl group, etc.; X represents an oxygen atom or a sulfur atom; and R10 represents an C1-C6 alkyl group, etc.] shows an excellent controlling efficacy on pests.

  本发明提供了一种具有优异杀虫效果的化合物。公式（1）的四唑酮化合物：[其中R1代表C6-C16芳基、C1-C12烷基或C3-C12环烷基等，每个都可以选择性地被取代；R2、R3、R4和R5分别独立地代表氢原子、卤素原子或C1-C3烷基等；R6代表C1-C6烷基、C3-C6环烷基、卤素原子、C1-C6卤代烷基、C2-C6烯基、C1-C6烷氧基或C1-C6卤代烷氧基等；R7、R8和R9分别独立地代表氢原子、卤素原子或C1-C4烷基等；X代表氧原子或硫原子；R10代表C1-C6烷基等]在杀虫方面表现出优异的控制效果。
• [EN] HETEROCYCLE SUBSTITUTED PYRIDINE DERIVATIVE ANTIFUNGAL AGENTS<br/>[FR] AGENTS ANTIFONGIQUES DÉRIVÉS DE PYRIDINE SUBSTITUÉS PAR UN HÉTÉROCYCLE
  申请人：AMPLYX PHARMACEUTICALS INC

  公开号：WO2019113542A1

  公开（公告）日：2019-06-13

  Described herein are heterocycle substituted pyridine derivative antifungal agents and pharmaceutical compositions comprising said compounds. The subject compounds and compositions are useful for the treatment of fungal diseases and infections.

  本文描述了杂环取代吡啶衍生物抗真菌药剂和包含该化合物的药物组合物。这些化合物和组合物对于治疗真菌病和感染是有用的。
• [EN] 4-ARYL-N-PHENYL-1,3,5-TRIAZIN-2-AMINES CONTAINING A SULFOXIMINE GROUP<br/>[FR] 4-ARYL-N-PHÉNYL-1,3,5-TRIAZINE-2-AMINES CONTENANT UN GROUPE SULFOXIMINE
  申请人：BAYER IP GMBH

  公开号：WO2012160034A1

  公开（公告）日：2012-11-29

  The present invention relates to 4-aryl-N-phenyl-1,3,5-triazin-2-amines containing a sulfoximine group of general formula (I) or (Ia) as described and defined herein, and methods for their preparation, their use for the treatment and/or prophylaxis of disorders, in particular of hyper-proliferative disorders and/or virally induced infectious diseases and/or of cardiovascular diseases. The invention further relates to intermediate compounds useful in the preparation of said compounds of general formula (I) or (Ia).

  本发明涉及一种含有一般式(I)或(Ia)中所述和定义的亚砜基团的4-芳基-N-苯基-1,3,5-三嗪-2-胺，以及它们的制备方法，它们用于治疗和/或预防疾病，特别是高增殖性疾病和/或病毒诱导的传染病和/或心血管疾病。该发明还涉及在制备所述一般式(I)或(Ia)化合物中有用的中间化合物。
• Autotaxin inhibitors
  申请人：Legrand Darren Mark

  公开号：US20140171403A1

  公开（公告）日：2014-06-19

  The present invention relates to novel compounds that are autotaxin inhibitors, processes for their preparation, pharmaceutical compositions and medicaments containing them and to their use in diseases and disorders mediated by autotaxin.

  本发明涉及一种新型化合物，它们是自体磷脂酶A抑制剂，以及它们的制备方法、含有它们的药物组合物和药物，以及它们在由自体磷脂酶A介导的疾病和紊乱中的应用。
• [EN] BICYCLIC PYRIMIDONE COMPOUNDS AS INHIBITORS OF LP-PLA2<br/>[FR] COMPOSÉS DE PYRIMIDONE BICYCLIQUES UTILISÉS EN TANT QU'INHIBITEURS DE LP-PLA2
  申请人：GLAXOSMITHKLINE IP DEV LTD

  公开号：WO2014114249A1

  公开（公告）日：2014-07-31

  The present invention relates to novel pyrimido[1,6-a]pyrimidin-6(2H)-one compounds that inhibit Lp-PLA2 activity, processes for their preparation, to compositions containing them and to their use in the treatment of diseases associated with the activity of Lp-PLA2, for example atherosclerosis, Alzheimer's disease.

  本发明涉及一种新型的抑制Lp-PLA2活性的嘧啶并[1,6-a]嘧啶-6(2H)-酮化合物，以及其制备方法、含有它们的组合物和它们在治疗与Lp-PLA2活性相关的疾病，例如动脉粥样硬化、阿尔茨海默病等方面的用途。