4-异丙基苯甲腈

4-异丙基苯甲腈 基本信息
CAS号 13816-33-6 分子式 C10H11N
分子量 145.20100 精确质量 　145.08900
PSA 　23.79000 LogP 　2.68168
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目录
基本信息 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
13816-33-6
3D弹球模型：
立即前往扯扯看
分子式：
C10H11N
分子量：
145.20100
中文名称：
4-异丙基苯甲腈
英文名称：
4-Isopropylbenzonitrile
中文别名：
4-异丙基苯甲腈;
枯茗腈;
4-异丙基苯甲酰腈
英文别名：
4-Isopropylbenzonitrile;
4-propan-2-ylbenzonitrile;
4-ISOPROPYLBENZONITRILE
精确分子量/精确质量：
145.08900
极性分子表面积/PSA：
23.79000
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：
MFCD00052966
EINECS：
237-492-3
BRN：
1932883
InChI：
InChI=1/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3

物化性质展开↓

外观与性状：
无色液体
密度：
0.96 g/cm3
沸点：
88-90ºC (5 torr)
闪点：
93.6ºC
折射率：
1.518
蒸汽压：
0.0623mmHg at 25°C
存储条件/存储方法：

常温密闭，阴凉通风干燥

稳定性相关：

常温常压下稳定

避免的物料  氧化物

其它信息：

1.       性状：液体

2.       密度（g/mL,25/4℃）：未确定

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,5.2kPa）：88-90

7.       折射率：未确定

8.       闪点（ºC）：未确定

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（kPa,25ºC）：未确定

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：
2926909090
危险类别码：
R36/37/38
安全说明：
S26-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。
S37:使用合适的防护手套。
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

  • 623-03-0

    对氯苯甲腈

  • →

    ~97%

  • 13816-33-6

    4-异丙基苯甲腈

  • 122-03-2

    4-异丙基苯甲醛

  • →

    ~97%

  • 13816-33-6

    4-异丙基苯甲腈

  • 5458-26-4

    2-(4-propan-2-ylphenyl)-1,3-dioxolane

  • →

    ~96%

  • 13816-33-6

    4-异丙基苯甲腈

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DI4650000
CHEMICAL NAME :
Benzonitrile, p-isopropyl-
CAS REGISTRY NUMBER :
13816-33-6
BEILSTEIN REFERENCE NO. :
1932883
LAST UPDATED :
199701
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C10-H11-N
MOLECULAR WEIGHT :
145.22

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 21,837,1983 ** ACUTE TOXICITY DATA **
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3900 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 21,837,1983
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FCTOD7 Food and Chemical Toxicology. (Pergamon Press Inc., Maxwell House, Fairview Park, Elmsford, NY 10523) V.20- 1982- Volume(issue)/page/year: 21,837,1983
毒理学数据：

1、急性毒性：
   大鼠口经LD50：3900mg/kg；小鼠皮经LD50：＞5mg/kg；缓慢地刺激小鼠皮肤：500mg/24H。
   主要的刺激性影响：在皮肤上面：刺激皮肤和粘膜；在眼睛上面：刺激的影响；没有已知的敏化影响。

生态数据：

通常对水体是稍微有害的，不要将未稀释或大量产品接触地下水，水道或污水系统，未经政府许可勿将材料排入周围环境。

MSDS 展开↓

Name: 4-Isopropylbenzonitrile 95+% Material Safety Data Sheet
Synonym:
CAS: 13816-33-6
Section 1 - Chemical Product   MSDS Name:4-Isopropylbenzonitrile 95+% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
13816-33-6 4-Isopropylbenzonitrile 95+% 237-492-3
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:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
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:
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:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 13816-33-6: 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: colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 88 - 90 deg C @5mmHg
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: C10H11N
Molecular Weight: 145
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Acids, bases, oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 13816-33-6: DI4650000 LD50/LC50:
CAS# 13816-33-6: Draize test, rabbit, skin: 500 mg/24H Moderate; Oral, rat: LD50 = 3900 mg/kg; Skin, rabbit: LD50 = >5 gm/kg.
Carcinogenicity:
4-Isopropylbenzonitrile - 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
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# 13816-33-6: No information available.
Canada
CAS# 13816-33-6 is listed on Canada's DSL List.
CAS# 13816-33-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 13816-33-6 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：2926909090

概述：
2926909090 其他腈基化合物. 增值税率:17.0% 退税率:9.0% 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：
HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

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：45.18

2、   摩尔体积（m3/mol）：149.8

3、   等张比容（90.2K）：369.3

4、   表面张力（dyne/cm）：36.9

5、   极化率（10-24cm3）：17.91

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:0

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:无

6.拓扑分子极性表面积23.8

7.重原子数量:11

8.表面电荷:0

9.复杂度:155

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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