2-甲基苯氧基乙酸

2-甲基苯氧基乙酸 基本信息
CAS号 1878-49-5 分子式 C9H10O3
分子量 166.17400 精确质量  166.06300
PSA  46.53000 LogP  1.45840

基本信息 展开↓

CAS号:
1878-49-5
3D弹球模型:
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分子式:
C9H10O3
分子量:
166.17400
中文名称:
2-甲基苯氧基乙酸
英文名称:
(2-METHYLPHENOXY)ACETIC ACID
中文别名:
2-甲基苯氧基乙酸;
(2-甲苯氧基)乙酸;
2-甲苯氧基乙酸
英文别名:
(2-METHYLPHENOXY)ACETIC ACID;
O-CRESOXYACETIC ACID;
o-methylphenoxyacetic acid;
2-methylphenyloxyacetic acid;
IFLAB-BB F1924-0028;
2-Methylphenoxyacetic acid;
2-methylphenoxyacetic acid
精确分子量/精确质量:
166.06300
极性分子表面积/PSA:
46.53000
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。
贝尔斯坦号/MDL:
MFCD00014354
EINECS:
217-517-4
BRN:
1943465
InChI:
InChI=1/C9H10O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)/p-1

物化性质展开↓

外观与性状:
白色针状晶体
密度:
1.179g/cm3
熔点:
155-157 °C(lit.)
沸点:
288.4ºC at 760mmHg
闪点:
115.7ºC
蒸汽压:
0.00109mmHg at 25°C
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应,避免氧化物

        

其它信息:

1.       性状:晶体

2.       密度(g/mL,20ºC):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):152-154

5.       沸点(ºC):未确定

6.       沸点(ºC0.5mmHg):未确定

7.       折射率:未确定

8.       闪点(°F):未确定

9.       比旋光度(ºC):未确定

10.    自燃点或引燃温度(ºC):未确定

11.    蒸气压(kPa,25ºC):为其

12.    饱和蒸气压(kPa,60ºC):未确定

13.    燃烧热(KJ/mol):未确定

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:未确定

安全信息展开↓

海关代码:
2918990090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S36
RTECS号:
AJ7573000
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 95-48-7

    2-甲酚

  • +

  • 79-11-8

    氯乙酸

  • ~96%

  • 1878-49-5

    2-甲基苯氧基乙酸

  • 2989-17-5

    2-(2-methylphenoxy)methylethanoate

  • ~91%

  • 1878-49-5

    2-甲基苯氧基乙酸

  • +

  • 95-48-7

    2-甲酚

  • 3926-62-3

    一氯醋酸钠

  • +

  • 95-48-7

    2-甲酚

  • ~87%

  • 1878-49-5

    2-甲基苯氧基乙酸

化学图谱

  1. (2-甲苯氧基)乙酸红外图谱(IR1)

  2. (2-甲苯氧基)乙酸红外图谱(IR2)

  3. (2-甲苯氧基)乙酸质谱(MS)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AJ7573000
CHEMICAL NAME :
Acetic acid, (o-tolyloxy)-
CAS REGISTRY NUMBER :
1878-49-5
BEILSTEIN REFERENCE NO. :
1943465
LAST UPDATED :
199612
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H10-O3
MOLECULAR WEIGHT :
166.19

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
452 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TSPMA6 Travaux de la Societe de Pharmacie de Montpellier. (Soc. de Pharmacie de Montpellier, Faculte de Pharmacie de Montpellier, Ave. Ch.-Flahault, 34060 Montpellier, France) V.1- 1942- Volume(issue)/page/year: 34,121,1974
毒理学数据:

1、急性毒性:大鼠经腹腔LD50400mg/kg

生态数据:

对水是稍微有危害的不要让未稀释或大量的产品接触地下水、水道或者污水系统,若无政府许可,勿将材料排入周围环境

MSDS 展开↓

Name: (2-Methylphenoxy)acetic acid, 99% Material Safety Data Sheet
Synonym: None.
CAS: 1878-49-5
Section 1 - Chemical Product MSDS Name: (2-Methylphenoxy)acetic acid, 99% Material Safety Data Sheet
Synonym: None.
SECTION 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
1878-49-5 (2-Methylphenoxy)acetic acid 99 217-517-4
Hazard Symbols: XI
Risk Phrases: 36/37/38
SECTION 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
No information found.
SECTION 4 - FIRST AID MEASURES
Eyes:
Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water. Wash mouth out with water.
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. Do NOT use mouth-to-mouth resuscitation.
Notes to Physician:
Treat symptomatically and supportively.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
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. Avoid generating dusty conditions. Provide ventilation.
SECTION 7 - HANDLING and STORAGE
Handling:
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Use with adequate ventilation. Wash clothing before reuse.
Storage:
Store in a cool, dry place. Store in a tightly closed container.
SECTION 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 1878-49-5: 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: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 155 - 157 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: C9H10O3
Molecular Weight: 166.18
SECTION 10 - STABILITY AND REACTIVITY
Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
SECTION 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 1878-49-5: AJ7573000
LD50/LC50:
Not available.
Carcinogenicity:
(2-Methylphenoxy)acetic acid - Not listed by ACGIH, IARC, or NTP.
Other:
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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:


SECTION 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S 37/39 Wear suitable gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 1878-49-5: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 1878-49-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 1878-49-5 is not listed on the TSCA inventory. It is for research and development use only.
SECTION 16 - ADDITIONAL INFORMATION
MSDS Creation Date: 4/03/2003 Revision #2 Date: 12/07/2004 The information above is believed to be accurate and represents the best information currently available to us. However, we make no warranty of merchantability or any other warranty, express or implied, with respect to such information, and we assume no liability resulting from its use. Users should make their own investigations to determine the suitability of the information for their particular purposes. In no way shall the company be liable for any claims, losses, or damages of any third party or for lost profits or any special, indirect, incidental, consequential or exemplary damages, howsoever arising, even if the company has been advised of the possibility of such damages.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2918990090

概述:
2918990090. 其他含其他附加含氧基羧酸(包括酸酐、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:13.0%. 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:
2918990090. other carboxylic acids with additional oxygen function and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积46.5

7.重原子数量:12

8.表面电荷:0

9.复杂度:156

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:0

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

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