N-甲基苯甲酰胺

N-甲基苯甲酰胺 基本信息
CAS号 613-93-4 分子式 C8H9NO
分子量 135.16300 精确质量  135.06800
PSA  29.10000 LogP  1.43710

基本信息 展开↓

CAS号:
613-93-4
分子式:
C8H9NO
分子量:
135.16300
中文名称:
N-甲基苯甲酰胺
英文名称:
N-METHYLBENZAMIDE
中文别名:
N-甲基苯甲酰胺;
N-甲基苯甲醯胺
英文别名:
N-METHYLBENZAMIDE;
n-methylbenzenecarboxamide;
N-Methylbenzenamide;
N-MethylbenzaMide 10GR;
Benzamide,N-methyl-(6CI,7CI,8CI,9CI);
n-methyl-benzamid
精确分子量/精确质量:
135.06800
极性分子表面积/PSA:
29.10000
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:
MFCD00011642
EINECS:
210-362-3
PubChem:
24853355
InChI:
InChI=1/C8H9NO/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)

物化性质展开↓

外观与性状:
白色晶体或结晶粉末
密度:
1.041 g/cm3
熔点:
76-78 °C(lit.)
沸点:
167 °C11 mm Hg(lit.)
闪点:
175.9ºC
折射率:
1.526
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:

物性数据:
1.         熔点():76-78

2.         沸点(ºC,11 mmHg): 167

安全信息展开↓

WGK_Germany:
1
德国有关水污染物质的分类清单
危险类别码:
R20/21/22
安全说明:
S24/25
RTECS号:
CV5570000

化学图谱

  1. N-甲基苯甲酰胺红外图谱(IR1)

  2. N-甲基苯甲酰胺红外图谱(IR2)

  3. N-甲基苯甲酰胺质谱(MS)

  4. N-甲基苯甲酰胺核磁图(13CNMR)

  5. N-甲基苯甲酰胺核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CV5570000
CHEMICAL NAME :
Benzamide, N-methyl-
CAS REGISTRY NUMBER :
613-93-4
BEILSTEIN REFERENCE NO. :
1209880
LAST UPDATED :
199709
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C8-H9-N-O
MOLECULAR WEIGHT :
135.18
WISWESSER LINE NOTATION :
1MVR

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
840 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
TXAPA9 Toxicology and Applied Pharmacology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1959- Volume(issue)/page/year: 19,20,1971
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: N-Methylbenzamide 99+% Material Safety Data Sheet
Synonym: N-Methylbenzenecarboxamide
CAS: 613-93-4
Section 1 - Chemical Product   MSDS Name:N-Methylbenzamide 99+% Material Safety Data Sheet
Synonym:N-Methylbenzenecarboxamide

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
613-93-4 N-Methylbenzamide 99+% 210-362-3
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. May be harmful if swallowed.
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. 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:

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. Runoff from fire control or dilution water may cause pollution.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish fire.

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. Use with adequate ventilation.
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.
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# 613-93-4: 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: Solid
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 167 deg C @ 11.00mmHg
Freezing/Melting Point: 76 - 78 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: C8H9NO
Molecular Weight: 135.17

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, irritating and toxic fumes and gases, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 613-93-4: CV5570000 LD50/LC50:
CAS# 613-93-4: Oral, mouse: LD50 = 840 mg/kg.
Carcinogenicity:
N-Methylbenzamide - 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: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 613-93-4: 1
Canada
CAS# 613-93-4 is listed on Canada's NDSL List.
CAS# 613-93-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 613-93-4 is listed on the TSCA inventory.


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


 

五、分子性质数据:

1   摩尔折射率:39.87

2   摩尔体积(m3/mol):129.7

3   等张比容(90.2K):320.4

4   表面张力(dyne/cm):37.1

5 极化率(10-24cm3):15.80

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:1

4.可旋转化学键数量:1

5.互变异构体数量:2

6.拓扑分子极性表面积29.1

7.重原子数量:10

8.表面电荷:0

9.复杂度:116

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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