(3,5-二甲基-4-异恶唑基)甲醇

(3,5-二甲基-4-异恶唑基)甲醇 基本信息
CAS号 19788-36-4 分子式 C6H9NO2
分子量 127.14100 精确质量  127.06300
PSA  46.26000 LogP  0.78370

基本信息 展开↓

CAS号:
19788-36-4
分子式:
C6H9NO2
分子量:
127.14100
中文名称:
(3,5-二甲基-4-异恶唑基)甲醇
英文名称:
(3,5-Dimethylisoxazol-4-yl)methanol
中文别名:
(3,5-二甲基-4-异恶唑基)甲醇;
3,5-二甲基-4-羟甲基异噁唑;
4-羟甲基-3,5-二甲基异噁唑;
(3,5-二甲基-4-异噁唑)甲醇
英文别名:
(3,5-Dimethylisoxazol-4-yl)methanol;
(3,5-Dimethyl-4-isoxazolyl)methanol;
(3,5-dimethyl-1,2-oxazol-4-yl)methanol
精确分子量/精确质量:
127.06300
极性分子表面积/PSA:
46.26000
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。
InChI:
InChI=1/C6H9NO2/c1-4-6(3-8)5(2)9-7-4/h8H,3H2,1-2H3

物化性质展开↓

密度:
1.137g/cm3
熔点:
76ºC
沸点:
96-97
闪点:
112.1ºC
折射率:
1.497
蒸汽压:
0.00577mmHg at 25°C

安全信息展开↓

危险类别码:
R36/37/38
安全说明:
26-36/37/39
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 2510-36-3

    3,5-二甲基异噁唑-4-羧酸

  • ~69%

  • 19788-36-4

    (3,5-二甲基-4-异恶唑基)甲醇

  • 56328-87-1

    3,5-二甲基异噁唑-4-羧酸甲酯

  • ~69%

  • 19788-36-4

    (3,5-二甲基-4-异恶唑基)甲醇

  • 300-87-8

    3,5-二甲基异唑

  • 19788-36-4

    (3,5-二甲基-4-异恶唑基)甲醇

MSDS 展开↓

Name: (3 5-Dimethyl-4-isoxazolyl)methanol 97% Material Safety Data Sheet
Synonym:
CAS: 19788-36-4
Section 1 - Chemical Product   MSDS Name:(3 5-Dimethyl-4-isoxazolyl)methanol 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
19788-36-4 (3,5-Dimethyl-4-isoxazolyl)methanol 97% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Not available.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
May cause 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.
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:
Vacuum or sweep up material and place into a suitable disposal 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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 19788-36-4: 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: Solid
Color: off-white
Odor: distictive odor
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 96 - 97 deg C
Freezing/Melting Point: Not available.
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: C6H9NO2
Molecular Weight: 127

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Oxidizing agents, bases, acid chlorides.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 19788-36-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(3,5-Dimethyl-4-isoxazolyl)methanol - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 19788-36-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 19788-36-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 19788-36-4 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

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):0.3

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:1

5.互变异构体数量:无

6.拓扑分子极性表面积46.3

7.重原子数量:9

8.表面电荷:0

9.复杂度:97.1

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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