492-86-4

• 常用中文名：4-氯扁桃酸
• 常用英文名：P-chloro mandelic acid
• CAS号：492-86-4
• 分子式：C₈H₇ClO₃
• 分子量：186.592
• 相关类别： 化学试剂 有机试剂 芳香酸
• 发布时间：2018-07-14 08:17:25
• 更新时间：2024-01-02 22:29:23

• 用作医药中间体

名称

• 中文名: 对氯扁桃酸
• 英文名: 4-Chloromandelic Acid
• 中文别名: 4-氯扁桃酸; 4-氯苯乙醇酸; 2-羟基-2-对氯苯基乙酸; 对氯苦杏仁酸
• 英文别名: (4-Chlorophenyl)(hydroxy)acetic acid; 4-Chloromandelic acid; 2-(4-Chlorophenyl)-2-hydroxyacetic acid; Benzeneacetic acid, 4-chloro-α-hydroxy-; 4-Chloro-DL-mandelic acid; 4-Chloro-α-hydroxyphenylacetic acid; 4-chloromandelic acid, pract.; EINECS 207-764-6; MFCD00042724; P-chloro mandelic acid

物化性质

• 密度: 1.5±0.1 g/cm3
• 沸点: 361.4±27.0 °C at 760 mmHg
• 熔点: 116-121ºC
• 分子式: C₈H₇ClO₃
• 分子量: 186.592
• 闪点: 172.4±23.7 °C
• 精确质量: 186.008377
• PSA: 57.53000
• LogP: 1.52
• 外观性状: 白色结晶粉末
• 蒸汽压: 0.0±0.9 mmHg at 25°C
• 折射率: 1.606
• 储存条件:

  密封保存，放置在通风，干燥的环境中

• 稳定性:

  按规格使用和贮存，不会发生分解，避免与氧化物接触

• 分子结构:

  1、 摩尔折射率：43.79

  2、 摩尔体积（m³/mol）：127.0

  3、 等张比容（90.2K）：356.9

  4、 表面张力（dyne/cm）：62.2

  5、 极化率（10 ^-24cm ³）：17.36

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：1.2

  2、 氢键供体数量：2

  3、 氢键受体数量：3

  4、 可旋转化学键数量：2

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：57.5

  7、 重原子数量：12

  8、 表面电荷：0

  9、 复杂度：164

  10、 同位素原子数量：0

  11、 确定原子立构中心数量：0

  12、 不确定原子立构中心数量：1

  13、 确定化学键立构中心数量：0

  14、 不确定化学键立构中心数量：0

  15、 共价键单元数量：1

• 更多:

  1. 性状：白色固体

  2. 密度（g/ m³,25/4℃）：未确定

  3. 相对蒸汽密度（g/cm³,空气=1）：未确定

  4. 熔点（ºC）：103-105

  5. 沸点（ºC,常压）：361

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（ºF）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）：未确定

  13. 燃烧热（KJ/mol）：64.1

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：易溶于水

MSDS

Name: 4-Chloromandelic acid 98% (titr.) Material Safety Data Sheet Synonym: None CAS: 492-86-4 Section 1 - Chemical Product MSDS Name:4-Chloromandelic acid 98% (titr.) Material Safety Data Sheet Synonym:None Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 492-86-4 4-Chloromandelic acid, 98%(Titr.) 98% 207-764-6 Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. Section 4 - FIRST AID MEASURES Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. Skin: Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Ingestion: Do not induce vomiting. If victim is conscious and alert, give 2-4 cupfuls of milk or water. Never give anything by mouth to an unconscious person. Get medical aid. 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 if cough or other symptoms appear. Notes to Physician: 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. Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Wash hands before eating. Use with adequate ventilation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Avoid ingestion and inhalation. Storage: Store in a cool, dry place. Store in a tightly closed container. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Good general ventilation should be sufficient to control airborne levels. Exposure Limits CAS# 492-86-4: 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. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Solid Color: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 115 - 121 deg C 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: C8H7ClO3 Molecular Weight: 186.59 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidants. Hazardous Decomposition Products: Hydrogen chloride, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 492-86-4 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-Chloromandelic acid, 98%(Titr.) - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 492-86-4: No information available. Canada CAS# 492-86-4 is listed on Canada's NDSL List. CAS# 492-86-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 492-86-4 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 该物质对环境可能有危害，对水体应给予特别注意。

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S24/25
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2918199090

制备

由氯苯与乙酐反应制得对氯苯乙酮，再经溴化、水解、酸化而得。将氯苯、二硫化碳、无水三氯化铝混合后，在搅拌下滴加乙酐，回流2h，回收二硫化碳，倒入冰冷的稀盐酸中提取苯层。依次用水、10%氢氧化钠水洗，干燥，减压蒸馏得4-氯苯乙酮。然后在36-40℃滴加溴素，再经水洗、亚硫酸氢钠洗，水洗后放置得4-ω,ω'-二溴苯乙酮结晶。加氢氧化钠液水解，最后用盐酸中和至强酸性，经乙醚提取、干燥，以苯结晶即得成品。

海关

海关编码	2918199090
中文概述	HS: 2918199090. 其他含醇基但不含其他含氧基羧酸（包括其酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物）. 增值税率:17.0%. 退税率:9.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	2918199090 other carboxylic acids with alcohol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%