DL-扁桃酸

DL-扁桃酸 基本信息
CAS号 611-72-3 分子式 C8H8O3
分子量 152.14700 精确质量  152.04700
PSA  57.53000 LogP  0.80460

等价的CAS号:

611-71-2,611-72-3,17199-29-0,90-64-2

基本信息 展开↓

CAS号:
611-72-3
3D弹球模型:
立即前往扯扯看
分子式:
C8H8O3
分子量:
152.14700
中文名称:
DL-扁桃酸
英文名称:
DL-Mandelic acid
中文别名:
DL-扁桃酸;
Α-羟基苯乙酸
英文别名:
DL-Mandelic acid;
2-Hydroxy-2-phenylacetic acid
精确分子量/精确质量:
152.04700
极性分子表面积/PSA:
57.53000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
EINECS:
202-007-6
InChI:
The Key: IWYDHOAUDWTVEP-UHFFFAOYSA-N

生产制备方法及用途展开↓

制备方法


1.以异丙苯法制苯酚的副产苯乙酮为原料,氯化得二氯苯乙酮,然后与稀碱反应、水解,制得扁桃酸。2.以苯甲醛为原料。将氰化钠溶于水中,加入苯甲醛,搅拌下慢慢加入亚硫酸氢钠的饱和溶液,加至一半时,加入碎冰,将析出的苯羟乙腈层从水层中分出。水层用苯萃取,蒸出苯,剩余物与苯羟乙腈层合并,加入盐酸,在冷却下水解12h。然后加热除去过量的水和盐酸,冷却,滤出氯化铵和扁桃酸的混合物。把滤液蒸干,剩余物与以上固体合并,用冷苯洗涤。再用热苯提取,提取液经冷却、结晶、过滤、干燥,即得扁桃酸,收率50-52%。3.苯-乙醛酸法。4.苯乙酮法 经与硝基苯在碱催化下反应制的。 2. 烟草:BU,26。 3.制法: 扁桃腈(3):于装有搅拌器、温度计的反应瓶中,加入350mL水,氰化钠100g(2.0mol),搅拌溶解,加入新蒸馏过的苯甲醛(2)212g(2.0mol),剧烈搅拌下,加入约300mL饱和亚硫酸氢钠的溶液,控制反应温度在30~35℃,于20min加完(可用冰水浴冷却)。加完后再搅拌反应0.5h。静置后分出上层橘红色的油状物,得粗品扁桃腈(3)约220g。扁桃酸(1):于装有搅拌器。温度计的反应瓶中,加入浓乙酸300mL,加热至60℃左右,分批加入上述扁桃腈(3)220g,(注意应在通风橱中进行反应)。待反应平稳后再于沸水浴加热反应2h。冷却,放置过夜。抽滤析出的固体(含氯化铵)。将固体物用乙醚①提取两次(400mL×2),浓缩乙醚溶液至约1/3体积。冷却,析出固体。抽滤,干燥,得扁桃酸(1)135g。收率44%。用热水重结晶,mp121~123℃。也有报道mp118℃。注:①也可用热苯提取。

用途简介


在医药工业可用于头孢羟唑、血管扩张药环扁桃酸酯、滴眼药羟苄唑、匹莫林等的中间体,也可作防腐剂。

物化性质展开↓

外观与性状:
白色晶体或晶体粉末
密度:
1.3
熔点:
120-122ºC
沸点:
321.8ºC at 760 mmHg
闪点:
162.6ºC
折射率:
1.5204
存储条件/存储方法:

贮存:

将密器密封,储存密封的主藏器内,并放在阴凉, 干爽的位置。

稳定性相关:

性质与稳定性:

常温常压下,或不分解产物。

其它信息:

一、物性数据

1.   熔点:120-122℃

安全信息展开↓

海关代码:
2918199090
危险类别码:
R21/22
安全说明:
S24/25
危险标志:
Xn:Harmful;

化学图谱

  1. DL-杏仁酸Raman光谱

  2. DL-杏仁酸质谱(MS)

  3. DL-杏仁酸红外图谱(IR1)

  4. DL-杏仁酸红外图谱(IR2)

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毒理性展开↓

生态数据:

三、生态学数据:

1、其它有害作用:该物质对环境可能有危害,对水体应给予特别注意。

MSDS 展开↓

Name: Dl-mandelic acid 98+% Material Safety Data Sheet
Synonym: alpha-Hydroxyphenylacetic aci
CAS: 611-72-3
Section 1 - Chemical Product   MSDS Name:Dl-mandelic acid 98+% Material Safety Data Sheet
Synonym:alpha-Hydroxyphenylacetic aci

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
611-72-3 Dl-mandelic acid 98.0 210-277-1
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.Light sensitive.
Potential Health Effects
Eye:
No information regarding eye irritation and other potential effects was found.
Skin:
No information regarding skin irritation and other potential effects was found. Continued absorption may cause kidney irritation.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
The toxicological properties of this substance have not been fully investigated. Inhalation of dust may cause respiratory tract irritation.
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 immediately.
Skin:
Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
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 immediately.
Inhalation:
Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Get medical aid.
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. Avoid generating dusty conditions.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Do not store in direct sunlight. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
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 29CFR 1910.134 or European Standard EN 149. Always use a NIOSH or European Standard EN 149 approved respirator when necessary.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Appearance: white
Odor: A faint odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 117 - 119 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: Soluble.
Specific Gravity/Density:
Molecular Formula: C8H8O3
Molecular Weight: 152.15

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stability unknown. Darkens and decomposes on exposure to light.
Conditions to Avoid:
Incompatible materials, light.
Incompatibilities with Other Materials:
Strong oxidizing agents Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 611-72-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Dl-mandelic acid - Not listed by ACGIH, IARC, NIOSH, NTP, or OSHA.
See actual entry in RTECS for complete information.

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
Shipping Name: Not regulated.
Dangerous Goods Code:
UN Number:

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# 611-72-3: No information available.
United Kingdom Occupational Exposure Limits
Canada
CAS# 611-72-3 is listed on Canada's DSL List.
CAS# 611-72-3 is not listed on Canada's Ingredient Disclosure List.
Exposure Limits
US FEDERAL
TSCA
CAS# 611-72-3 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2918199090

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
摘要/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%

分子结构与计算化学数据展开↓

分子结构数据


五、分子性质数据:

1   摩尔折射率:38.90

2   摩尔体积(m3/mol):115.1

3   等张比容(90.2K):321.0

4   表面张力(dyne/cm):64.0

5 极化率(10-24cm3):15.42

计算化学数据


四、计算化学数据:

1、  疏水参数计算参考值(XlogP):0.6

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、  拓扑分子极性表面积(TPSA):57.5

6、  重原子数量:11

7、  表面电荷:0

8、  复杂度:138

9、  同位素原子数量:0

10、  确定原子立构中心数量:0

11、  不确定原子立构中心数量:1

12、  确定化学键立构中心数量:0

13、  不确定化学键立构中心数量:0

14、  共价键单元数量:1

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