3-氯邻苯二酚 | 4018-65-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 3-氯邻苯二酚
• 中文别名: 3-氯-1,2-苯二酚；2-羟基-3-氯苯酚；1-氯-2,3-二羟基苯
• 英文名称: 3-Chlorocatechol
• 英文别名: 3-chlorobenzene-1,2-diol
• CAS: 4018-65-9
• 化学式: C₆H₅ClO₂
• mdl: MFCD00143111
• 分子量: 144.558
• InChiKey: GQKDZDYQXPOXEM-UHFFFAOYSA-N

物化性质

• 熔点：
  49 °C
• 沸点：
  138 °C / 20mmHg
• 密度：
  1.471
• 闪点：
  97℃
• 溶解度：
  可溶于氯仿（少许）、甲醇（少许）
• 稳定性/保质期：
  在常温常压下保持稳定

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  9
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R23/24/25,R36/37/38
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H302,H315,H319
• 储存条件：
  避光、存放在通风干燥处，并密封保存。

SDS

3-Chlorocatechol Revision number: 5
SAFETY DATA SHEET

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Section 1. IDENTIFICATION
Product name: 3-Chlorocatechol

Revision number: 5

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Section 2. HAZARDS IDENTIFICATION
GHS classification
PHYSICAL HAZARDS Not classified
HEALTH HAZARDS
Acute toxicity (Oral) Category 4
Category 4
Acute toxicity (Dermal)
Acute toxicity (Inhalation) Category 4
Category 2
Skin corrosion/irritation
Serious eye damage/eye irritation Category 2A
Not classified
ENVIRONMENTAL HAZARDS
GHS label elements, including precautionary statements
Pictograms or hazard symbols
Signal word Warning
Harmful if swallowed, in contact with skin or if inhaled
Hazard statements
Causes skin irritation
Causes serious eye irritation
Precautionary statements:
Avoid breathing dust/fume/gas/mist/vapours/spray.
[Prevention]
Use only outdoors or in a well-ventilated area.
Do not eat, drink or smoke when using this product.
Wash hands thoroughly after handling.
Wear protective gloves and eye/face protection.
[Response] IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for
breathing. Call a POISON CENTER or doctor/physician if you feel unwell.
IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses,
if present and easy to do. Continue rinsing.
If eye irritation persists: Get medical advice/attention.
IF ON SKIN: Gently wash with plenty of soap and water.
If skin irritation occurs: Get medical advice/attention.
Wash contaminated clothing before reuse.
Call a POISON CENTER or doctor/physician if you feel unwell.
3-Chlorocatechol

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Section 2. HAZARDS IDENTIFICATION
[Disposal] Dispose of contents/container through a waste management company authorized by
the local government.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substance/mixture: Substance
Components: 3-Chlorocatechol
>98.0%(GC)(T)
Percent:
CAS Number: 4018-65-9
1-Chloro-2,3-dihydroxybenzene
Synonyms:
Chemical Formula: C6H5ClO2

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Section 4. FIRST AID MEASURES
Inhalation: Remove victim to fresh air and keep at rest in a position comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
Skin contact: Remove/Take off immediately all contaminated clothing. Gently wash with plenty of
soap and water. If skin irritation or rash occurs: Get medical advice/attention.
Eye contact: Rinse cautiously with water for several minutes. Remove contact lenses, if present
and easy to do. Continue rinsing. If eye irritation persists: Get medical
advice/attention.
Call a POISON CENTER or doctor/physician if you feel unwell. Rinse mouth.
Ingestion:
Protection of first-aiders: A rescuer should wear personal protective equipment, such as rubber gloves and air-
tight goggles.

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Section 5. FIRE-FIGHTING MEASURES
Dry chemical, foam, water spray, carbon dioxide.
Suitable extinguishing
media:
Specific hazards arising Take care as it may decompose upon combustion or in high temperatures to
from the chemical: generate poisonous fume.
Precautions for firefighters: Fire-extinguishing work is done from the windward and the suitable fire-extinguishing
method according to the surrounding situation is used. Uninvolved persons should
evacuate to a safe place. In case of fire in the surroundings: Remove movable
containers if safe to do so.
When extinguishing fire, be sure to wear personal protective equipment.
Special protective
equipment for firefighters:

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, Use personal protective equipment. Keep people away from and upwind of spill/leak.
protective equipment and Entry to non-involved personnel should be controlled around the leakage area by
emergency procedures: roping off, etc.
Environmental precautions: Prevent product from entering drains.
Methods and materials for Sweep dust to collect it into an airtight container, taking care not to disperse it.
containment and cleaning Adhered or collected material should be promptly disposed of, in accordance with
up: appropriate laws and regulations.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Technical measures: Handling is performed in a well ventilated place. Wear suitable protective equipment.
Prevent dispersion of dust. Wash hands and face thoroughly after handling.
Use a local exhaust if dust or aerosol will be generated.
Advice on safe handling: Avoid contact with skin, eyes and clothing.
Conditions for safe storage, including any
incompatibilities
Storage conditions: Keep container tightly closed. Store in a cool and dark place.
Store under inert gas.
Protect from moisture.
Store away from incompatible materials such as oxidizing agents.
3-Chlorocatechol

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Section 7. HANDLING AND STORAGE
Hygroscopic
Packaging material: Comply with laws.

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Section 8. EXPOSURE CONTROLS / PERSONAL PROTECTION
Engineering controls: Install a closed system or local exhaust as possible so that workers should not be
exposed directly. Also install safety shower and eye bath.
Personal protective equipment
Respiratory protection: Dust respirator. Follow local and national regulations.
Hand protection: Protective gloves.
Eye protection: Safety glasses. A face-shield, if the situation requires.
Skin and body protection: Protective clothing. Protective boots, if the situation requires.

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Physical state (20°C): Solid
Form: Crystal- Powder
Colour: White - Pale yellow
Odour: No data available
pH: No data available
Melting point/freezing point:49°C
Boiling point/range: 138°C/2.7kPa
Flash point: No data available
Flammability or explosive
limits:
No data available
Lower:
Upper: No data available
No data available
Relative density:
Solubility(ies):
[Water] No data available
[Other solvents] No data available

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Section 10. STABILITY AND REACTIVITY
Stable under proper conditions.
Chemical stability:
Possibility of hazardous No special reactivity has been reported.
reactions:
Incompatible materials: Oxidizing agents
Hazardous decomposition Carbon monoxide, Carbon dioxide, Hydrogen chloride
products:

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Section 11. TOXICOLOGICAL INFORMATION
Acute Toxicity: No data available
Skin corrosion/irritation: No data available
Serious eye No data available
damage/irritation:
Germ cell mutagenicity: No data available
Carcinogenicity:
IARC = No data available
NTP = No data available
Reproductive toxicity: No data available

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Section 12. ECOLOGICAL INFORMATION
Ecotoxicity:
Fish: No data available
No data available
Crustacea:
Algae: No data available
Persistence / degradability: No data available
3-Chlorocatechol

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Section 12. ECOLOGICAL INFORMATION
Bioaccumulative No data available
potential(BCF):
Mobility in soil
No data available
Log Pow:
Soil adsorption (Koc): No data available
No data available
Henry's Law
constant(PaM3/mol):

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Section 13. DISPOSAL CONSIDERATIONS
Recycle to process, if possible. Consult your local regional authorities. You may be able to dissolve or mix material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber system.
Observe all federal, state and local regulations when disposing of the substance.

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Section 14. TRANSPORT INFORMATION
Does not correspond to the classification standard of the United Nations
Hazards Class:
UN-No: Not listed

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Section 15. REGULATORY INFORMATION
Safe management ordinance of dangerous chemical product (State Council announces on January 26, 2002
and revised on February 16,2011): Safe use and production, the storage of a dangerous chemical, transport,
loading and unloading were prescribed.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氯邻苯二酚 在 乙醚 、 silver(l) oxide 作用下， 生成 1-氯吩嗪
  参考文献：
  名称：

  Wrede; Muehlroth, Chemische Berichte, 1930, vol. 63, p. 1931,1933

  摘要：

  DOI：
• 作为产物：
  描述：

  (1S-顺式)-3-氯-3,5-环己二烯-1,2-二醇 在 palladium on activated charcoal 作用下， 以 甲醇 为溶剂， 反应 0.33h， 以60%的产率得到3-氯邻苯二酚
  参考文献：
  名称：

  酶法和化学酶法合成3-取代邻苯二酚的比较研究

  摘要：

  使用异种催化剂（Pd / C）和萘类顺式二醇脱氢酶均可将一系列的顺式-二氢二醇代谢物从细菌双加氧酶催化的恶臭假单胞菌UV4氧化为单取代苯底物得到存在于所述重组菌株的全细胞大肠杆菌DH5α（pUC129：NAR乙）。已经对这两种途径对3-取代的邻苯二酚的优点进行了比较研究，发现这两种方法是互补的。已经发现使用氘标记的甲苯顺式-二氢二醇在酶促和化学酶促条件下邻苯二酚形成的机理相似，包括C-1处羟基的区域选择性氧化。已经实现了将生物催化步骤（双加氧酶催化的顺式-二羟基化）与化学催化步骤（Pd / C催化的脱氢）组合成一锅法从母体取代的苯底物中生成邻苯二酚的潜力。

  DOI：

  10.1002/adsc.200600437

文献信息

• PROCESS FOR STRAIGHTENING KERATIN FIBRES WITH A HEATING MEANS AND DENATURING AGENTS
  申请人：Philippe Michel

  公开号：US20100028280A1

  公开（公告）日：2010-02-04

  The invention relates to a process for straightening keratin fibres, comprising: (i) a step in which a straightening composition containing at least two denaturing agents is applied to the keratin fibres, (ii) a step in which the temperature of the keratin fibres is raised, using a heating means, to a temperature of between 110 and 250° C.

  该发明涉及一种直发角蛋白纤维的拉直过程，包括：(i)将至少两种变性剂含有的拉直组合物涂抹到角蛋白纤维上的步骤，(ii)使用加热装置将角蛋白纤维的温度升高至110至250°C的步骤。
• 一种治疗骨癌的药物塞卡替尼的制备方法
  申请人：王兆举

  公开号：CN107987064A

  公开（公告）日：2018-05-04

  本发明公开了一种治疗骨癌的药物塞卡替尼的制备方法，所述治疗骨癌的药物塞卡替尼化学名称为N‑(5‑氯‑1，3‑苯并二氧戊环‑4‑基)‑7‑[2‑(4‑甲基‑1‑哌嗪基)乙氧基]‑5‑[(四氢‑2H‑吡喃‑4‑基)氧基]‑4‑喹唑啉胺,其化学式为C27H32ClN5O5，其结构式为：；本发明制备工艺过程简洁，原料易得，经济环保，产品收率与产品纯度高，有利于实现工业化，降低了生成成本，适于大批量生产，寻求的新的制备方法对于塞卡替尼的经济技术发展很有意义。
• [EN] KETAL ESTERS OF ANHYDROPENTITOLS AND USES THEREOF<br/>[FR] CÉTO-ESTERS D'ANHYDROPENTITOLS ET LEURS UTILISATIONS
  申请人：XLTERRA INC

  公开号：WO2010138842A1

  公开（公告）日：2010-12-02

  The present disclosure relates to the preparation of ketal compounds from anhydropentitols and oxocarboxylates; derivatives, homopolymers, and copolymers thereof; and various compositions, formulations, and articles derived therefrom.

  本公开涉及从无水戊糖醇和羰基羧酸酯制备缩酮化合物；以及它们的衍生物、同聚物和共聚物；以及由此衍生的各种组合物、配方和制品。
• Selective<i>Ortho</i>-Hydroxylation-Defluorination of 2-Fluorophenolates with a Bis(μ-oxo)dicopper(III) Species
  作者：Joan Serrano-Plana、Isaac Garcia-Bosch、Ryosuke Miyake、Miquel Costas、Anna Company

  DOI：10.1002/anie.201405060

  日期：2014.9.1

  The bis(μ‐oxo)dicopper(III) species [CuIII2(μ‐O)2(m‐XYLMeAN)]2+ (1) promotes the electrophilic ortho‐hydroxylation–defluorination of 2‐fluorophenolates to give the corresponding catechols, a reaction that is not accomplishable with a (η2:η2‐O2)dicopper(II) complex. Isotopic labeling studies show that the incoming oxygen atom originates from the bis(μ‐oxo) unit. Ortho‐hydroxylation–defluorination occurs

  双（μ-氧代）双铜（III）物种[Cu III 2（μ-O）2（m-XYL MeAN）] 2+（1）促进2-氟酚盐的亲电子邻羟基化-脱氟，得到相应的儿茶酚，反应不是accomplishable用（η 2：η 2 -O 2）亚铜（II）络合物。同位素标记研究表明，进入的氧原子源自bis（μ-oxo）单元。在分子内竞争中，与其他邻位取代基（例如氯或溴）选择性发生邻羟基化-脱氟。
• [EN] HYDROFORMYLATION PROCESS FOR PRODUCING 1,6-HEXANEDIOL DERIVATIVES<br/>[FR] PROCÉDÉ D'HYDROFORMYLATION POUR PRODUIRE DES DÉRIVÉS DE 1,6-HEXANEDIOL
  申请人：BASF SE

  公开号：WO2018228879A1

  公开（公告）日：2018-12-20

  The present invention relates to a two-stage hydroformylation process for producing pound of the formula (I) and to a process for producing a compound of the formula (V) comprising the two-stage hydroformylation process for producing a compound of the formula (I) followed by hydrogenation of the compound of the formula (I).

  本发明涉及一种用于生产化合物的两阶段水甲酰化工艺，所述化合物的化学式为（I），以及一种用于生产化合物的工艺的两阶段水甲酰化工艺，其中包括生产化合物的两阶段水甲酰化工艺，然后对化合物进行氢化，化合物的化学式为（V）。