3-氯-[1,1-联苯]-2-羧酸 | 97027-46-8

• 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-[1,1-联苯]-2-羧酸
• 英文名称: 2-chloro-6-phenylbenzoic acid
• 英文别名: 6-Chloro-2-phenylbenzoic acid
• CAS: 97027-46-8
• 化学式: C₁₃H₉ClO₂
• 分子量: 232.666
• InChiKey: OWQFUZVFXVZJFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  16
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 海关编码：
  2916399090

SDS

Material Safety Data Sheet

---

Section 1. Identification of the substance
Product Name: 6-Chloro-2-phenylbenzoic acid
Synonyms:

---

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

---

Section 3. Composition/information on ingredients.
Ingredient name: 6-Chloro-2-phenylbenzoic acid
CAS number: 97027-46-8

---

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: C13H9ClO2
Molecular weight: 232.7

---

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

---

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：

  3-氯-[1,1-联苯]-2-羧酸 在 甲烷磺酸 作用下， 以82%的产率得到1-chloro-9H-fluoren-9-one
  参考文献：
  名称：

  未受保护的联苯-2-、-3- 和 -4- 羧酸的方便和区域选择性金属化

  摘要：

  未保护的联苯-2-羧酸可以在与羧酸盐相邻的位置用仲丁基锂完全金属化，然后可以进行位点选择性亲电取代。在 20–60 °C 的 THF 或苯中，正丁基锂和叔丁醇钾（LICKOR，3.5 当量）的超碱性混合物会攻击远程 C2' 位。所得二价阴离子环化得到芴酮骨架。还描述了联苯-3-和-4-羧酸的金属化反应。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

  DOI：

  10.1002/ejoc.200500469
• 作为产物：
  描述：

  二氢-3-(异十二碳烯基)呋喃-2,5-二酮 在 仲丁基锂 、 六氯乙烷 作用下， 以 四氢呋喃 、 环己烷 为溶剂， 反应 3.0h， 以72%的产率得到3-氯-[1,1-联苯]-2-羧酸
  参考文献：
  名称：

  未受保护的联苯-2-、-3- 和 -4- 羧酸的方便和区域选择性金属化

  摘要：

  未保护的联苯-2-羧酸可以在与羧酸盐相邻的位置用仲丁基锂完全金属化，然后可以进行位点选择性亲电取代。在 20–60 °C 的 THF 或苯中，正丁基锂和叔丁醇钾（LICKOR，3.5 当量）的超碱性混合物会攻击远程 C2' 位。所得二价阴离子环化得到芴酮骨架。还描述了联苯-3-和-4-羧酸的金属化反应。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)

  DOI：

  10.1002/ejoc.200500469

文献信息

• 縮合二環式ヘテロ環誘導体
  申请人：第一三共株式会社

  公开号：JP2016141632A

  公开（公告）日：2016-08-08

  【課題】優れたレチノイン酸受容体関連オーファン受容体γｔ阻害作用を有し、乾癬等の治療薬として有用な化合物の提供。【解決手段】一般式（Ｉ）で表される化合物又はその薬理上許容される塩。［環Ａはピロール環、イミダゾール環又はピラゾール環；環Ｂは置換／非置換のベンゼン環、シクロヘキサジエン環、シクロペンテン環、シクロヘキセン環等；Ｒ１はＨ、ハロゲン原子等；Ｒ２はＨ、ハロゲン原子、Ｃ１−Ｃ６アルキル基等；式＝Ｑ−Ｔ−で表される基は式＝ＣＨ−ＣＨ＝ＣＨ−で表される基等；Ｚは式＝ＣＨ−で表される基等；式−Ｕ−Ｖ（ＣＯ２Ｈ）−Ｗ−で表される基は、式−ＣＨ＝ＣＨ−Ｃ（ＣＯ２Ｈ）＝ＣＨ−で表される基等］【選択図】なし

  提供具有优良的视黄醇酸受体相关孤儿受体γt抑制作用，并且作为银屑病等治疗药物有用的化合物。通式（Ｉ）表示的化合物或其药理上可接受的盐。【环Ａ为吡咯环、咪唑环或吡唑环；环Ｂ为取代/非取代的苯环、环己二烯环、环戊二烯环、环己烯环等；Ｒ₁为Ｈ、卤原子等；Ｒ₂为Ｈ、卤原子、Ｃ₁−Ｃ₆烷基等；基＝Ｑ−Ｔ−表示的基为基＝ＣＨ−ＣＨ＝ＣＨ−等；Ｚ为基＝ＣＨ−等；基表示为式−Ｕ−Ｖ（ＣＯ₂Ｈ）−Ｗ−的基为，基表示为式−ＣＨ＝ＣＨ−Ｃ（ＣＯ₂Ｈ）＝ＣＨ−等】【选择图】无
• Palladium-Catalyzed CH<i>ortho</i>Arylation of Benzoic Acids with Diaryliodonium Salts in Water
  作者：Zhiqing Wu、Si Chen、Chenxu Hu、Zhengkai Li、Haifeng Xiang、Xiangge Zhou

  DOI：10.1002/cctc.201300470

  日期：2013.10

  func(tionalization): An efficient and practical protocol for the CH ortho arylation of benzoic acids with diaryliodonium salts by using water as an environmentally benign, nontoxic reaction medium is developed. The choice of water as the solvent is crucial for this reaction, which sets the stage for the broad application of aqueous conditions in CH functionalization reactions.

  使用FUNC（tionalization）下来：对于C的高效，实用的协议 ħ邻位被显影的，通过使用水作为对环境无害的，无毒的反应介质的苯甲酸与二芳基碘盐芳基化。选择水作为溶剂对于该反应至关重要，这为在CH官能化反应中广泛应用水性条件奠定了基础。
• Combined directed ortho metalation—intramolecular Friedel–Crafts connections. Regiospecific route to 1-substituted fluoren-9-ones
  作者：David Tilly、Subhendu S Samanta、Ferenc Faigl、Jacques Mortier

  DOI：10.1016/s0040-4039(02)01976-7

  日期：2002.11

  ortho-Substituted-2-biphenyl carboxylic acids of the type 3a–j were prepared by the tandem metalation sequence from 2-biphenyl carboxylic acid 1 with sec-butyllithium in THF at −78°C followed by quenching with electrophiles. The carboxylic acids 3a–f were converted into 1-substituted fluorenones 4a–f upon treatment with methanesulfonic acid.

  通过串联金属化反应，从2-联苯基羧酸1与仲丁基锂在THF中在-78°C下串联反应，制得3a – j型邻位取代的2-联苯基羧酸，然后用亲电试剂淬灭。用甲磺酸处理后，羧酸3a – f被转化为1-取代的芴酮4a – f。
• Alpha,Alpha-disubstituted aromatics and heteroaromatics as cognition enhancers
  申请人：THE DU PONT MERCK PHARMACEUTICAL COMPANY

  公开号：EP0311010A2

  公开（公告）日：1989-04-12

  Cognitive defeciencies or neurological dysfunction in mammals are treated with α,α-disubstituted aromatic or heteroaromatic compounds. The compounds have the formula: or a salt thereof wherein X and Y are taken together to form a saturated or unsaturated carbocyclic or heterocyclic first ring and the shown carbon in said ring is a to at least one additional aromatic ring or heteroaromatic ring fused to the first ring; one of Het' or Het2 is 2, 3, or 4-pyridyl or 2, 4, or 5-pyrimidinyl and the other is selected from (a) 2, 3, or 4-pyridyl, (b) 2, 4, or 5-pyrimidinyl, (c) 2-pyrazinyl, (d) 3, or 4-pyridazinyl, (e) 3, or 4-pyrazolyl, (f) 2, or 3-tetrahydrofuranyl, and (g) 3-thienyl.

  α，α-二取代芳香族或杂芳族化合物可治疗哺乳动物的认知缺陷或神经功能障碍。这些化合物的化学式为 或其盐 其中 X 和 Y 共同形成饱和或不饱和碳环或杂环的第一环，所述环中所示的碳是与第一环融合的至少一个附加芳香环或杂芳环； Het'或 Het2 中的一个是 2、3 或 4-吡啶基或 2、4 或 5-嘧啶基，另一个选自以下各项 (a) 2、3 或 4-吡啶基、 (b) 2、4 或 5-嘧啶基、 (c) 2-吡嗪基、 (d) 3 或 4-哒嗪基、 (e) 3 或 4-吡唑基、 (f) 2 或 3-四氢呋喃基，以及 (g) 3-噻吩基。
• Process for producing biaryl compound
  申请人：Hagiya Koji

  公开号：US20050096471A1

  公开（公告）日：2005-05-05

  A process for producing a biaryl compound, characterized by reacting an arylhydrazine compound, hydrogen peroxide and an aryl compound. When the reaction is conducted in the presence of a given metal or a compound of the metal or in the presence of a metal oxide obtained by reacting the given metal or a compound of the metal with hydrogen peroxide, then the yield of the biaryl compound is improved.

  一种生产双芳基化合物的工艺，其特征在于使芳基肼化合物、过氧化氢和芳基化合物反应。当反应是在某种金属或金属化合物存在下进行，或在某种金属或金属化合物与过氧化氢反应得到的金属氧化物存在下进行时，双芳基化合物的产率会提高。