2′-羟基-4′-甲基苯乙酮

2′-羟基-4′-甲基苯乙酮 基本信息
CAS号 6921-64-8 分子式 C9H10O2
分子量 150.17400 精确质量 　150.06800
PSA 　37.30000 LogP 　1.90320
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
6921-64-8
3D弹球模型：
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分子式：
C9H10O2
分子量：
150.17400
中文名称：
2′-羟基-4′-甲基苯乙酮
英文名称：
1-(2-Hydroxy-4-methylphenyl)ethanone
中文别名：
2′-羟基-4′-甲基苯乙酮;
2'-羟基-4'-甲基苯乙酮;
2’-羟基-4’-甲基苯乙酮
英文别名：
1-(2-Hydroxy-4-methylphenyl)ethanone;
1-(2-hydroxy-4-methylphenyl)ethanone
精确分子量/精确质量：
150.06800
极性分子表面积/PSA：
37.30000
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：
MFCD00100559
EINECS：
230-040-6
PubChem：
24877835
InChI：
The Key: LYKDOWJROLHYOT-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
黑色液体
密度：
1.08 g/mL at 25 °C(lit.)
熔点：
45-48ºC
沸点：
245 °C(lit.)
闪点：
>230 °F
折射率：
n20/D 1.565(lit.)
稳定性相关：

常温常压下稳定，避免强氧化剂

其它信息：

1.       性状：液体

2.       密度（g/mL at 25°C）：1.08

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：未确定

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,760mmHg）：245

7.       折射率（n20/D）：1.565

8.       闪点（ºC）：110

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（mmHg,37ºC）：未确定

12.    饱和蒸气压（kPa,114.4 ºC）：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（MPa）：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：
2914501900
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-S37/39
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志：
Xi: Irritant;

合成路线查看所有的合成路线

  • 108-39-4

    间甲酚

  • +

  • 75-36-5

    乙酰氯

  • →

    ~96%

  • 6921-64-8

    2′-羟基-4′-甲基苯乙酮

  • 64-19-7

    乙酸

  • +

  • 108-39-4

    间甲酚

  • →

    ~96%

  • 6921-64-8

    2′-羟基-4′-甲基苯乙酮

  • 122-46-3

    乙酸间甲苯酯

  • →

    ~93%

  • 6921-64-8

    2′-羟基-4′-甲基苯乙酮

MSDS 展开↓

Name: 1-(2-Hydroxy-4-methylphenyl)ethan-1-one 97% Material Safety Data Sheet
Synonym:
CAS: 6921-64-8
Section 1 - Chemical Product   MSDS Name:1-(2-Hydroxy-4-methylphenyl)ethan-1-one 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
6921-64-8 1-(2-Hydroxy-4-methylphenyl)ethan-1-on 97% 230-040-6
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:
Not available.
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:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. 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.
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.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.
Section 7 - HANDLING and STORAGE
  Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
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# 6921-64-8: Personal Protective Equipment Eyes: Not available.
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: Liquid
Color: black
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 245 deg C @760mmHg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: 1.08
Molecular Formula: C9H10O2
Molecular Weight: 150
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, acid chlorides.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide.
Hazardous Polymerization: Will not occur.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 6921-64-8 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(2-Hydroxy-4-methylphenyl)ethan-1-one - 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
No information available.
IMO
No information available.
RID/ADR
No information available.
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# 6921-64-8: No information available.
Canada
CAS# 6921-64-8 is listed on Canada's NDSL List.
CAS# 6921-64-8 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 6921-64-8 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2914501900

概述：
2914501900 其他酮酚。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 丙酮报明包装
摘要/Summary：
2914501900 other ketone-phenols。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。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）:2.2

2.氢键供体数量:1

3.氢键受体数量:2

4.可旋转化学键数量:1

5.互变异构体数量:21

6.拓扑分子极性表面积37.3

7.重原子数量:11

8.表面电荷:0

9.复杂度:154

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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