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3-(2-氟苯基)-1-丙醇 | 76727-24-7

中文名称
3-(2-氟苯基)-1-丙醇
中文别名
2-氟苯丙醇
英文名称
3-(2-fluorophenyl)propan-1-ol
英文别名
——
3-(2-氟苯基)-1-丙醇化学式
CAS
76727-24-7
化学式
C9H11FO
mdl
——
分子量
154.184
InChiKey
IEKKPRUDKBJNQH-UHFFFAOYSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

物化性质

  • 沸点:
    237.0±15.0 °C(Predicted)
  • 密度:
    1.097±0.06 g/cm3(Predicted)

计算性质

  • 辛醇/水分配系数(LogP):
    2
  • 重原子数:
    11
  • 可旋转键数:
    3
  • 环数:
    1.0
  • sp3杂化的碳原子比例:
    0.33
  • 拓扑面积:
    20.2
  • 氢给体数:
    1
  • 氢受体数:
    2

安全信息

  • 海关编码:
    2906299090

SDS

SDS:1d3d90d86c19fdeda88d2c039427d37e
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Material Safety Data Sheet

Section 1. Identification of the substance
Product Name: 3-(2-fluorophenyl)propan-1-ol
Synonyms: 1-Fluoro-2-(3-hydroxypropyl)benzene

Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
Ingredient name: 3-(2-fluorophenyl)propan-1-ol
CAS number: 76727-24-7

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.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
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.
Store in closed vessels.
Storage:

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
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C9H11FO
Molecular weight: 154.2

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

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
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

点击查看最新优质反应信息

文献信息

  • Tandem Oxidation-Dehydrogenation of (Hetero)Arylated Primary Alcohols via Perruthenate Catalysis
    作者:Christian J. Bettencourt、Sharon Chow、Peter W. Moore、Christopher D. G. Read、Yanxiao Jiao、Jan Peter Bakker、Sheng Zhao、Paul V. Bernhardt、Craig M. Williams
    DOI:10.1071/ch21137
    日期:——
    Tandem oxidative-dehydrogenation of primary alcohols to give α,β-unsaturated aldehydes in one pot are rare transformations in organic synthesis, with only two methods currently available. Reported herein is a novel method using the bench-stable salt methyltriphenylphosphonium perruthenate (MTP3), and a new co-oxidant NEMO·PF6 (NEMO = N-ethyl-N-hydroxymorpholinium) which provides unsaturated aldehydes
    伯醇的串联氧化脱氢在一锅中得到 α,β-不饱和醛是有机合成中罕见的转化,目前只有两种方法可用。本文报道了一种使用长期稳定的过钌酸甲基​​三苯基鏻盐 (MTP3) 和新的助氧化剂 NEMO·PF 6 (NEMO =  N-乙基-N-羟基吗啉) 的新方法,该方法以低到中等的收率提供不饱和醛。使用N-氧化物助氧化剂 NMO (NMO =  N-甲基吗啉N-氧化物)/NEMO对(杂)芳基化伯醇进行 Ley-Griffith 氧化,通过添加N-氧化物盐 NEMO·PF 6得到扩展将中间体饱和醛转化为其不饱和对应物。重点介绍了该方法的发现、方法开发、反应范围和相关挑战。通过合成与辅助结合蛋白 B 相关的多烯支架,证明了天然产物合成后期脱氢的概念价值。
  • [EN] (THIO)MORPHOLINE DERIVATIVES AS S1P MODULATORS<br/>[FR] DÉRIVÉS DE (THIO)MORPHOLINE MODULATEURS DE S1P
    申请人:ABBOTT HEALTHCARE PRODUCTS BV
    公开号:WO2011023795A1
    公开(公告)日:2011-03-03
    The present invention relates to (thio)morpholine derivatives of the formula (I), wherein R1 is selected from cyano, (2-4C)alkynyl, (1-4C)alkyl, (3-6C)cycloalkyl, (4-6C)cycloalkenyl, (6-8C)bicycloalkyl, (8-10C)bicyclic group, each optionally substituted with (1-4C)alkyl, phenyl, biphenyl, naphthyl, each optionally substituted with one or more substituents independently selected from halogen, (1-4C)alkyloptionally substituted with one or more fluoro atoms, (2-4C)alkynyl, (1-4C)alkoxy optionally substituted with one or more fluoro atoms,amino, di(1-4C)alkylamino, -SO2-(1-4C)alkyl, -CO-(1-4C)alkyl, -CO-O-(1-4C)alkyl, -NH-CO-(1-4C)alkyl and (3-6C)cycloalkyl, phenyl substituted with phenoxy, benzyl, benzyloxy, phenylethyl or monocyclic heterocycle, each optionally substituted with (1-4C)alkyl, monocyclic heterocycle optionally substituted with halogen, (1-4C)alkyl or with phenyl optionally substituted with (1-4C)alkyl, and bicyclic heterocycle optionally substituted with (1-4C)alkyl; A is selected from -CO-O-, -O-CO-, -NH-CO-, -CO-NH, -C=C-, -CCH3-O- and the linking group –Y-(CH2)n-X- wherein Y is attached to R1 and selected from a bond, -O-, -S-, -SO-, -SO2-, -CH2-O-, -CO-, -O-CO-, -CO-O-, -CO-NH-, -NH-CO-, -C=C-and -C≡C-; n is an integer from 1 to 10; and X is attached to the phenylene / pyridyl group and selected from a bond, -O-, -S-, -SO-, -SO2 -, -NH, -CO-, -C=C-and -C≡C-; ring structure B optionally contains one nitrogen atom; R2 is H, (1-4C)alkyl optionally substituted with one or more fluoro atoms, (1-4C)alkoxy optionally substituted with one or more fluoro atoms, or halogen; and R3 is (1-4C)alkylene-R5 wherein the alkylene group may be substituted with (CH2)2 to form a cyclopropyl moiety or one or two halogen atoms, or R3 is is (3-6C)cycloalkylene-R5 or -CO-CH2-R5, wherein R5 is -OH, -PO3H2, -OPO3H2, -COOH, -COO(1-4C)alkyl or tetrazol-5-yl; R4 is H or (1-4C)alkyl; R6 is one or more substituents independently selected from H, (1-4C)alkyl or oxo; W is -O-, -S-, -SO- or -SO2-; or a pharmaceutically acceptable salt, a solvate or hydrate thereof; with the proviso that the derivative of formula (I) is not 2-(4-ethylphenyl)-4-morpholinoethanol or 4-[4-(2-hydroxyethyl)-2-morpholinyl]benzeneacetonitrile or a pharmaceutically acceptable salt, a solvate or hydrate thereof. The compounds of the invention have affinity to S1P receptors and may be used in the treatment, alleviation or prevention of S1P receptor mediated diseases and conditions.
    本发明涉及公式(I)的(硫)吗啉衍生物,其中R1从氰基,(2-4C)炔基,(1-4C)烷基,(3-6C)环烷基,(4-6C)环烯基,(6-8C)双环烷基,(8-10C)双环基团中选择,每个基团可选择地取代为(1-4C)烷基,苯基,联苯基,萘基,每个基团可选择地取代为一个或多个取代基,独立选择自卤素,(1-4C)烷基可选择地取代为一个或多个氟原子,(2-4C)炔基,(1-4C)氧烷基可选择地取代为一个或多个氟原子,氨基,二(1-4C)烷基氨基,-SO2-(1-4C)烷基,-CO-(1-4C)烷基,-CO-O-(1-4C)烷基,-NH-CO-(1-4C)烷基和(3-6C)环烷基,苯基取代为苯氧基,苄基,苄氧基,苯乙基或单环杂环烃,每个基团可选择地取代为(1-4C)烷基,单环杂环烃可选择地取代为卤素,(1-4C)烷基或取代为苯基的苯基,可选择地取代为(1-4C)烷基,和双环杂环烃可选择地取代为(1-4C)烷基;A从-CO-O-,-O-CO-,-NH-CO-,-CO-NH,-C=C-,-CCH3-O-和连接基-Y-(CH2)n-X-中选择,其中Y连接到R1并从键,-O-,-S-,-SO-,-SO2-,-CH2-O-,-CO-,-O-CO-,-CO-O-,-CO-NH-,-NH-CO-,-C=C-和-C≡C-中选择;n是1到10的整数;X连接到苯基/吡啶基团并从键,-O-,-S-,-SO-,-SO2-,-NH,-CO-,-C=C-和-C≡C-中选择;环结构B可选择地含有一个氮原子;R2是H,(1-4C)烷基可选择地取代为一个或多个氟原子,(1-4C)氧烷基可选择地取代为一个或多个氟原子,或卤素;R3是(1-4C)烷基-R5,其中烷基基团可取代为(CH2)2形成环丙基基团或一个或两个卤素原子,或R3是(3-6C)环烷基-R5或-CO-CH2-R5,其中R5是-OH,-PO3H2,-OPO3H2,-COOH,-COO(1-4C)烷基或四唑-5-基;R4是H或(1-4C)烷基;R6是一个或多个取代基,独立选择自H,(1-4C)烷基或氧代基;W是-O-,-S-,-SO-或-SO2-;或其药学上可接受的盐,溶剂或水合物;但是,公式(I)的衍生物不是2-(4-乙基苯基)-4-吗啉乙醇或4-[4-(2-羟乙基)-2-吗啉基]苯乙腈或其药学上可接受的盐,溶剂或水合物。本发明的化合物具有对S1P受体的亲和力,可用于治疗、缓解或预防S1P受体介导的疾病和症状。
  • Umpolung Strategy for Arene C−H Etherification Leading to Functionalized Chromanes Enabled by I(III) <i>N</i> ‐Ligated Hypervalent Iodine Reagents
    作者:Myriam Mikhael、Wentao Guo、Dean J. Tantillo、Sarah E. Wengryniuk
    DOI:10.1002/adsc.202100809
    日期:2021.11.9
    The direct formation of aryl C−O bonds via the intramolecular dehydrogenative coupling of a C−H bond and a pendant alcohol represents a powerful synthetic transformation. Herein, we report a method for intramolecular arene C−H etherification via an umpoled alcohol cyclization mediated by an I(III) N-HVI reagent. This approach provides access to functionalized chromane scaffolds from primary, secondary
    通过C-H键和侧醇的分子内脱氢偶联直接形成芳基C-O键代表了强大的合成转化。在此,我们报告了一种通过 I(III) N- HVI 试剂介导的 umpoled 醇环化进行分子内芳烃 C-H 醚化的方法。这种方法通过级联环化-碘盐形成从伯醇、仲醇和叔醇中获得官能化色满支架,后者为下游衍生化提供了通用的功能处理。计算研究支持通过 I(III) 配体交换初始形成 umpoled O-中间体,然后是竞争性直接和螺环化/1,2-转变途径。
  • Salt-Free Strategy for the Insertion of CO<sub>2</sub> into C−H Bonds: Catalytic Hydroxymethylation of Alkynes
    作者:Timo Wendling、Eugen Risto、Thilo Krause、Lukas J. Gooßen
    DOI:10.1002/chem.201800526
    日期:2018.4.20
    A copper(I) catalyst enables the insertion of carbon dioxide into alkyne C−H bonds by using a suitable organic base with which hydrogenation of the resulting carboxylate salt with regeneration of the base becomes thermodynamically feasible. In the presence of catalytic copper(I) chloride/4,7‐diphenyl‐1,10‐phenanthroline, polymer‐bound triphenylphosphine, and 2,2,6,6‐tetramethylpiperidine as the base
    铜(I)催化剂可通过使用合适的有机碱将二氧化碳插入炔烃的C H键中,利用该有机碱在热力学上可实现对羧酸盐的氢化以及碱的再生。在催化氯化铜(I)/ 4,7-二苯基-1,10-菲咯啉,聚合物结合的三苯基膦和2,2,6,6-四甲基哌啶为碱的情况下,末端炔烃在15 bar CO下进行羧化反应2,室温。过滤后,可以在铑/钼催化剂下将炔羧酸铵氢化为伯醇和水,以再生胺碱。这证明了无盐整体工艺的可行性,在该工艺中,二氧化碳可充当CH功能中C1的基石。
  • Access to Trisubstituted Fluoroalkenes by Ruthenium‐Catalyzed Cross‐Metathesis
    作者:Augustin Nouaille、Xavier Pannecoucke、Thomas Poisson、Samuel Couve‐Bonnaire
    DOI:10.1002/adsc.202001612
    日期:2021.4.13
    Although the olefin metathesis reaction is a well‐known and powerful strategy to get alkenes, this reaction remained highly challenging with fluororalkenes, especially the CrossMetathesis (CM) process. Our thought was to find an easy accessible, convenient, reactive and post‐functionalizable source of fluoroalkene, that we found as the methyl 2‐fluoroacrylate. We reported herein the efficient ruthenium‐catalyzed
    尽管烯烃复分解反应是获得烯烃的众所周知且有效的策略,但对于氟代烯烃,尤其是交叉复分解(CM)工艺,该反应仍然具有很高的挑战性。我们的想法是找到一种容易获得,方便,反应性和后功能化的氟代烯烃来源,我们将其称为2-氟丙烯酸甲酯。我们在本文中报道了各种末端烯烃和内部烯烃与2-氟丙烯酸甲酯的有效钌催化CM反应,这是首次使立体选择性地接触到三取代氟烯烃。对于含氟烯烃的CM,已经获得了前所未有的TON,最高可达175,并且该反应对多种烯烃伙伴均具有耐受性和有效性,在复分解产物中具有相当高的收率。
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同类化合物

(βS)-β-氨基-4-(4-羟基苯氧基)-3,5-二碘苯甲丙醇 (S)-(-)-7'-〔4(S)-(苄基)恶唑-2-基]-7-二(3,5-二-叔丁基苯基)膦基-2,2',3,3'-四氢-1,1-螺二氢茚 (S)-盐酸沙丁胺醇 (S)-3-(叔丁基)-4-(2,6-二甲氧基苯基)-2,3-二氢苯并[d][1,3]氧磷杂环戊二烯 (S)-2,2'-双[双(3,5-三氟甲基苯基)膦基]-4,4',6,6'-四甲氧基联苯 (S)-1-[3,5-双(三氟甲基)苯基]-3-[1-(二甲基氨基)-3-甲基丁烷-2-基]硫脲 (R)富马酸托特罗定 (R)-(-)-盐酸尼古地平 (R)-(+)-7-双(3,5-二叔丁基苯基)膦基7''-[((6-甲基吡啶-2-基甲基)氨基]-2,2'',3,3''-四氢-1,1''-螺双茚满 (R)-3-(叔丁基)-4-(2,6-二苯氧基苯基)-2,3-二氢苯并[d][1,3]氧杂磷杂环戊烯 (R)-2-[((二苯基膦基)甲基]吡咯烷 (N-(4-甲氧基苯基)-N-甲基-3-(1-哌啶基)丙-2-烯酰胺) (5-溴-2-羟基苯基)-4-氯苯甲酮 (5-溴-2-氯苯基)(4-羟基苯基)甲酮 (5-氧代-3-苯基-2,5-二氢-1,2,3,4-oxatriazol-3-鎓) (4S,5R)-4-甲基-5-苯基-1,2,3-氧代噻唑烷-2,2-二氧化物-3-羧酸叔丁酯 (4-溴苯基)-[2-氟-4-[6-[甲基(丙-2-烯基)氨基]己氧基]苯基]甲酮 (4-丁氧基苯甲基)三苯基溴化磷 (3aR,8aR)-(-)-4,4,8,8-四(3,5-二甲基苯基)四氢-2,2-二甲基-6-苯基-1,3-二氧戊环[4,5-e]二恶唑磷 (2Z)-3-[[(4-氯苯基)氨基]-2-氰基丙烯酸乙酯 (2S,3S,5S)-5-(叔丁氧基甲酰氨基)-2-(N-5-噻唑基-甲氧羰基)氨基-1,6-二苯基-3-羟基己烷 (2S,2''S,3S,3''S)-3,3''-二叔丁基-4,4''-双(2,6-二甲氧基苯基)-2,2'',3,3''-四氢-2,2''-联苯并[d][1,3]氧杂磷杂戊环 (2S)-(-)-2-{[[[[3,5-双(氟代甲基)苯基]氨基]硫代甲基]氨基}-N-(二苯基甲基)-N,3,3-三甲基丁酰胺 (2S)-2-[[[[[[((1R,2R)-2-氨基环己基]氨基]硫代甲基]氨基]-N-(二苯甲基)-N,3,3-三甲基丁酰胺 (2-硝基苯基)磷酸三酰胺 (2,6-二氯苯基)乙酰氯 (2,3-二甲氧基-5-甲基苯基)硼酸 (1S,2S,3S,5S)-5-叠氮基-3-(苯基甲氧基)-2-[(苯基甲氧基)甲基]环戊醇 (1-(4-氟苯基)环丙基)甲胺盐酸盐 (1-(3-溴苯基)环丁基)甲胺盐酸盐 (1-(2-氯苯基)环丁基)甲胺盐酸盐 (1-(2-氟苯基)环丙基)甲胺盐酸盐 (-)-去甲基西布曲明 龙胆酸钠 龙胆酸叔丁酯 龙胆酸 龙胆紫 龙胆紫 齐达帕胺 齐诺康唑 齐洛呋胺 齐墩果-12-烯[2,3-c][1,2,5]恶二唑-28-酸苯甲酯 齐培丙醇 齐咪苯 齐仑太尔 黑染料 黄酮,5-氨基-6-羟基-(5CI) 黄酮,6-氨基-3-羟基-(6CI) 黄蜡,合成物 黄草灵钾盐