DL-ALPHA-(甲胺基甲基)苄醇

DL-ALPHA-(甲胺基甲基)苄醇 基本信息
CAS号 68579-60-2 分子式 C9H13NO
分子量 151.20600 精确质量  151.10000
PSA  32.26000 LogP  1.33030

基本信息 展开↓

CAS号:
68579-60-2
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分子式:
C9H13NO
分子量:
151.20600
中文名称:
DL-ALPHA-(甲胺基甲基)苄醇
英文名称:
N-methylphenylethanolamine
中文别名:
DL-ALPHA-(甲胺基甲基)苄醇;
ALPHA-(甲胺基甲基)苄醇;
DL-Α-(甲基氨基)苯甲醇
英文别名:
N-methylphenylethanolamine;
DL-alpha-(Methylaminomethyl)benzyl alcohol;
DL-α-(METHYLAMINOMETHYL)BENZYL ALCOHOL
精确分子量/精确质量:
151.10000
极性分子表面积/PSA:
32.26000
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。
贝尔斯坦号/MDL:
MFCD00004506
EINECS:
218-689-3
InChI:
InChI=1/C9H13NO/c1-10-7-9(11)8-5-3-2-4-6-8/h2-6,9-11H,7H2,1H3/p+1/t9-/m1/s1

物化性质展开↓

熔点:
74-76ºC(lit.)
沸点:
244.1ºC at 760 mmHg
闪点:
96.3ºC
其它信息:

1.       性状:无可用

2.       密度(g/mL,25/4):无可用

3.       相对蒸汽密度(g/mL,空气=1):无可用

4.       熔点(ºC):74-76

5.       沸点(ºC,常压):无可用

6.       沸点(ºC,5.2kPa):无可用

7.       折射率:无可用

8.       闪点(ºC):无可用

9.       比旋光度(º):无可用

10.    自燃点或引燃温度(ºC):无可用

11.    蒸气压(kPa,25ºC):无可用

12.    饱和蒸气压(kPa,60ºC):无可用

13.    燃烧热(KJ/mol):无可用

14.    临界温度(ºC):无可用

15.    临界压力(KPa):无可用

16.    油水(辛醇/水)分配系数的对数值:无可用

17.    爆炸上限(%,V/V):无可用

18.    爆炸下限(%,V/V):无可用

19.    溶解性:无可用

安全信息展开↓

安全说明:
S24/25
安全标志:
S38:在通风不良的场所,佩戴合适的呼吸装置。
危险标志:
Xn

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DA4976000
CHEMICAL NAME :
Benzenemethanol, alpha-((methylamino)methyl)-, (+-)-
CAS REGISTRY NUMBER :
68579-60-2
BEILSTEIN REFERENCE NO. :
1072841
LAST UPDATED :
199612
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C9-H13-N-O

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
760 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Cardiac - pulse rate increase, without fall in BP Lungs, Thorax, or Respiration - other changes
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 5,84,1955
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
45 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Cardiac - pulse rate increase, without fall in BP Lungs, Thorax, or Respiration - other changes
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 5,84,1955
毒理学数据:

1
试验方法:皮下
摄入剂量: 760毫克/千克
测试对象:啮齿动物-
毒性类型:急性
毒性作用:1.惊厥或癫痫
2.
脉搏增加,血压不下降
3
,胸部或呼吸-其他变化
2

试验方法:静脉
摄入剂量: 45毫克/千克
测试对象:啮齿动物-
毒性类型:急性
毒性作用: 1.惊厥或癫痫
2.
脉搏增加,血压不下降
3
,胸部或呼吸-其他变化

生态数据:

 

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-Alpha-(Methylaminomethyl)benzyl Alcohol 99% Material Safety Data Sheet
Synonym: Benzyl Alcohol, Alpha-((Methylamino)methyl)-, DL-; (+-)-Halostachine
CAS: 68579-60-2
Section 1 - Chemical Product   MSDS Name:DL-Alpha-(Methylaminomethyl)benzyl Alcohol 99% Material Safety Data Sheet
Synonym:Benzyl Alcohol, Alpha-((Methylamino)methyl)-, DL-; (+-)-Halostachine

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
68579-60-2 DL-Alpha-(Methylaminomethyl)benzyl Alc 99 unlisted
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 irritation of the digestive tract. 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:
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.
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:

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 agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate 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:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
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:
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# 68579-60-2: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Powder
Color: white
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 73.00 - 75.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C9H13NO
Molecular Weight: 151.21

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 68579-60-2: DA4976000 LD50/LC50:
Not available.
Carcinogenicity:
DL-Alpha-(Methylaminomethyl)benzyl Alcohol - 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
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.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 68579-60-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 68579-60-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 68579-60-2 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↓

分子结构数据


1、   摩尔折射率:45.56

2、   摩尔体积(m3/mol):145.8

3、   等张比容(90.2K):367.0

4、   表面张力(dyne/cm):40.1

5、   极化率10-24cm3):18.06

计算化学数据


1、   疏水参数计算参考值(XlogP):-0.3

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