2-氟-6-甲氧基苄醇 | 253668-46-1

• 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: 2-氟-6-甲氧基苄醇
• 中文别名: 2-氟-6-甲氧基苯甲醇
• 英文名称: (2-fluoro-6-methoxyphenyl)methanol
• 英文别名: 2-fluoro-6-methoxybenzyl alcohol
• CAS: 253668-46-1
• 化学式: C₈H₉FO₂
• 分子量: 156.157
• InChiKey: ATWUFIBZMGBKHR-UHFFFAOYSA-N

物化性质

• 熔点：
  35-39℃
• 沸点：
  218.6±25.0 °C(Predicted)
• 密度：
  1.187±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  29.5
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 危险品标志：
  Xi
• 海关编码：
  2909499000

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 2-Fluoro-6-methoxybenzyl alcohol
Synonyms:

---

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.
H315: Causes skin irritation
H319: Causes serious eye irritation
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
and easy to do – continue rinsing

---

Section 3. Composition/information on ingredients.
Ingredient name: 2-Fluoro-6-methoxybenzyl alcohol
CAS number: 253668-46-1

---

Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
Eye contact:
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

---

Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

---

Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

---

Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Storage: Store in closed vessels, refrigerated.

---

Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

---

Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
Melting point: No data
Flash point: No data
Density: No data
Molecular formula: C8H9FO2
Molecular weight: 156.2

---

Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, hydrogen fluoride.

---

Section 11. Toxicological information
No data.

---

Section 12. Ecological information
No data.

---

Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

---

Section 14. Transportation information
Non-harzardous for air and ground transportation.

---

Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氟-6-甲氧基苄醇 在 四溴化碳 、 三苯基膦 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 以58%的产率得到2-氟-6-甲氧基苯甲醛
  参考文献：
  名称：

  [EN] MULTIPLE KINASE PATHWAY INHIBITORS
  [FR] INHIBITEURS DE MULTIPLES VOIES DE KINASES

  摘要：

  对多种信号通路中的激酶具有抑制活性的激酶及其治疗用途。

  公开号：

  WO2014052365A1
• 作为产物：
  描述：

  2-(2-二甲胺乙基)-5-甲基-吡唑-3-基胺 在 dimethyl sulfide borane 作用下， 以 四氢呋喃 为溶剂， 以95%的产率得到2-氟-6-甲氧基苄醇
  参考文献：
  名称：

  [EN] MULTIPLE KINASE PATHWAY INHIBITORS
  [FR] INHIBITEURS DE MULTIPLES VOIES DE KINASES

  摘要：

  对多种信号通路中的激酶具有抑制活性的激酶及其治疗用途。

  公开号：

  WO2014052365A1

文献信息

• FUSED IMIDAZOLE DERIVATIVE HAVING TTK INHIBITORY ACTION
  申请人：Kusakabe Ken-ichi

  公开号：US20120059162A1

  公开（公告）日：2012-03-08

  Provided are a compound represented by general formula (1) and having a TTK inhibitory action and a medicine containing the compound. In formula (1), (X, Y, V, W) is (—N═, ═CR 1 —, ═N—, —CR 7 ═), (—CR 2 ═, ═N—, ═N—, —CR 7 ═), etc.; A is an (un)substituted aromatic hydrocarbon ring, etc.; L is a single bond, —C(═O)—NR A —, etc.; Z is a group represented by the formula —NR 3 R 4 or a group represented by the formula —OR 5 ; R 1 to R 3 , R 6 , and R 7 each is a hydrogen atom, etc.; R 4 and R 5 each is an (un)substituted alkyl, etc.; and R 8 is an (un)substituted cycloalkyl, etc.

  提供了一个由一般式（1）表示的化合物，具有TTK抑制作用，以及含有该化合物的药物。在式（1）中，（X，Y，V，W）为（—N═，═CR1—，═N—，—CR7═），（—CR2═，═N—，═N—，—CR7═），等等；A为（非）取代芳香烃环等；L为一个单键，—C(═O)—NRA—等；Z为由式—NR3R4或式—OR5表示的基团；R1至R3，R6和R7分别是氢原子等；R4和R5分别是（非）取代烷基等；R8是（非）取代环烷基等。
• Discovery of 2,6–difluorobenzyl ether series of phenyl ((R)–3–phenylpyrrolidin–3–yl)sulfones as surprisingly potent, selective and orally bioavailable RORγt inverse agonists
  作者：James J.-W. Duan、Bin Jiang、Zhonghui Lu、Sylwia Stachura、Carolyn A. Weigelt、John S. Sack、Javed Khan、Max Ruzanov、Dauh–Rurng Wu、Melissa Yarde、Ding–Ren Shen、Qihong Zhao、Luisa M. Salter–Cid、Percy H. Carter、T.G. Murali Dhar

  DOI：10.1016/j.bmcl.2020.127441

  日期：2020.10

  mouse liver microsomes, compounds 29 and 38 were evaluated in vivo and found to have good oral bioavailability (56% and 101%, respectively) in mice. X–ray co–crystal structure of compound 27 in RORγt revealed that the bulky benzyl ether group causes helix 11 of the protein to partially uncoil to create a new, enlarged binding site, which nicely accommodates the benzyl ether moiety, leading to net potency

  在努力发现的ROR口服反向激动剂γ吨治疗炎症性疾病中，发现了新的2,6-二氟苄醚系列环戊基砜的比相应的醇衍生物出人意料地更有效。当与更优化的苯基（（组合[R）-3-苯基吡咯烷-3-基）砜模板时，2,6-二氟苄醚，得到一组非常有效的ROR γ吨反向激动剂（例如，化合物26，ROR γ吨Gal4 EC 50 11 nM），对PXR，LXRα和LXRβ具有高度选择性。在优化人和小鼠肝微粒体的稳定性后，对体内化合物29和38进行了评估并且在小鼠中具有良好的口服生物利用度（分别为56％和101％）。化合物的X-射线共晶体结构27在ROR γ吨显示，该笨重的苄基醚基使蛋白质的螺旋11，以部分地开卷以创建新的，扩大的结合位点，这很好地容纳苄醚部分，导致净效能提升。
• Oxime O-ether compounds and fungicides for agricultural and horticultural use
  申请人：Nippon Soda Co. Ltd.

  公开号：US06589967B1

  公开（公告）日：2003-07-08

  The present invention relates to novel oxime O-ether compounds represented by a general formula [I]; wherein R1 represents C1-6 alkyl, C3-6 cycloalkyl, C1-6 alkoxy, etc., m represents an integer of 1 to 4, R2 represents hydrogen atom, C1-6 alkyl, etc., R3 and R4 each independently represents hydrogen atom or C1-6 alkyl, etc., R5 represents hydrogen atom, C1-6 alkyl, etc., R6 represents C1-6 alkyl, C2-6 alkenyl, C2-6 alkynyl, C1-6 alkoxy, Halogen atom, etc. and n represents an integer of 1 to 4, and a fungicide for agricultural and horticultural use comprising the compound as the active ingredient.

  本发明涉及一种由一般式［I］表示的新型肟-O-醚化合物；其中R1代表C1-6烷基、C3-6环烷基、C1-6烷氧基等；m代表1至4的整数；R2代表氢原子、C1-6烷基等；R3和R4各自独立地代表氢原子或C1-6烷基等；R5代表氢原子、C1-6烷基等；R6代表C1-6烷基、C2-6烯基、C2-6炔基、C1-6烷氧基、卤素原子等；n代表1至4的整数。本发明还涉及一种以该化合物作为活性成分的农业和园艺用杀菌剂。
• VOLTAGE-GATED SODIUM CHANNEL BLOCKERS
  申请人：Boehm Jeffrey Charles

  公开号：US20130023541A1

  公开（公告）日：2013-01-24

  The present invention relates to voltage-gated sodium channel blocker intermediates, compounds and dimers, corresponding pharmaceutical compositions, compound preparation and treatment methods for respiratory or respiratory tract diseases.

  本发明涉及电压门控钠通道阻滞剂中间体、化合物和二聚体，相应的药物组合物、化合物制备和治疗呼吸或呼吸道疾病的方法。
• Fused heterocyclic derivative, medicinal composition containing the same, and medicinal use thereof
  申请人：Ohno Kohsuke

  公开号：US09040693B2

  公开（公告）日：2015-05-26

  The present invention provides a compound useful as an agent for the prevention or treatment of a sex hormone-dependent disease or the like. That is, the present invention provides a fused heterocyclic derivative represented by the following general formula (I), a pharmaceutical composition containing the same, a medicinal use thereof and the like. In the formula (I), ring A represents 5-membered cyclic unsaturated hydrocarbon or 5-membered heteroaryl; RA represents halogen, alkyl, alkenyl, alkynyl, carboxy, alkoxy, carbamoyl, alkylcarbamoyl or the like ; ring B represents aryl or heteroaryl; RB represents halogen, alkyl, carboxy, alkoxy, carbamoyl, alkylcarbamoyl or the like; E1 and E2 represent an oxygen atom or the like; U represents a single bond or alkylene; X represents a group represented by Y, —SO2—Y, —O—(alkylene)—Y, —O—Z in which Y represents Z, amino or the like; Z represents cycloalkyl, heterocycloalkyl, aryl, heteroaryl or the like; or the like.

  本发明提供了一种化合物，可用作预防或治疗性激素依赖性疾病或类似疾病的药剂。即，本发明提供了以下通式（I）表示的融合杂环衍生物，以及含有该化合物的制药组合物，其医药用途等。在式（I）中，环A表示5-成员环未饱和碳氢化合物或5-成员杂芳基；RA表示卤素，烷基，烯基，炔基，羧基，烷氧基，氨基甲酰基，烷基甲酰基或类似基团；环B表示芳基或杂芳基；RB表示卤素，烷基，羧基，烷氧基，氨基甲酰基，烷基甲酰基或类似基团；E1和E2表示氧原子或类似基团；U表示单键或烷基；X表示由Y，—SO2—Y，—O—（烷基）—Y，—O—Z表示的基团，其中Y表示Z，氨基或类似基团；Z表示环烷基，杂环烷基，芳基，杂芳基或类似基团；或类似基团。