4-苄基哌啶

4-苄基哌啶 基本信息
CAS号 31252-42-3 分子式 C12H17N
分子量 175.27000 精确质量  175.13600
PSA  12.03000 LogP  2.55750

基本信息 展开↓

CAS号:
31252-42-3
3D弹球模型:
立即前往扯扯看
分子式:
C12H17N
分子量:
175.27000
中文名称:
4-苄基哌啶
英文名称:
4-BENZYLPIPERIDINE
中文别名:
4-苄基哌啶;
α-(4-哌啶基)甲苯
英文别名:
4-BENZYLPIPERIDINE;
4-(phenylmethyl)piperidine;
4-Benzyl-piperidine;
4-Benzylpiperidine;
Phenyl(4-piperidyl)methane;
4-benzylpiperazine;
α-(4-Piperidyl)toluene;
Piperidine,4-(phenylmethyl);
4-benzylpyperidine;
Piperidine,4-benzyl
精确分子量/精确质量:
175.13600
极性分子表面积/PSA:
12.03000
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:
MFCD00006006
EINECS:
250-535-0
BRN:
132339
InChI:
InChI=1/C12H17N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-5,12-13H,6-10H2/p+1

物化性质展开↓

密度:
0.997 g/mL at 25 °C(lit.)
熔点:
6-7 °C(lit.)
沸点:
279 °C(lit.)
闪点:
>230 °F
折射率:
n20/D 1.537(lit.)
存储条件/存储方法:

保持贮藏器密封、储存在阴凉、干燥的地方,确保工作间有良好的通风或排气装置

稳定性相关:

如果遵照规格使用和储存则不会分解,未有已知危险反应

避免氧化物

其它信息:

1.         性状:无色至黄色的粘性液体

2.         密度(g/mL,25):0.997

3.         相对蒸汽密度(g/mL,空气=1):未确定

4.         熔点(ºC):6-7

5.         沸点(ºC,常压):278-280

6.         沸点(ºC,KPa):未确定

7.         折射率:n20/D 1.537

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(Pa,20ºC):未确定

12.      饱和蒸气压(KPa,20ºC):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:
2933399090
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
RTECS号:
TM4728000
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

  • 205641-99-2

    1-[(4-甲基苯基)磺酰基]-4-苄基哌啶

  • ~96%

  • 31252-42-3

    4-苄基哌啶

  • 110-89-4

    哌啶

  • +

  • 100-52-7

    苯甲醛

  • ~95%

  • 31252-42-3

    4-苄基哌啶

  • 544478-05-9

    544478-05-9

  • ~92%

  • 31252-42-3

    4-苄基哌啶

化学图谱

  1. 4-苄基哌啶红外图谱(IR1)

  2. 4-苄基哌啶质谱(MS)

  3. 4-苄基哌啶核磁图(13CNMR)

  4. 4-苄基哌啶Raman光谱

  5. 4-苄基哌啶核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TM4728000
CHEMICAL NAME :
Piperidine, 4-benzyl-
CAS REGISTRY NUMBER :
31252-42-3
BEILSTEIN REFERENCE NO. :
0132339
LAST UPDATED :
199701
DATA ITEMS CITED :
2
MOLECULAR FORMULA :
C12-H17-N
MOLECULAR WEIGHT :
175.30
WISWESSER LINE NOTATION :
T6MTJ D1R

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
56 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) Volume(issue)/page/year: NX#01587
生态数据:

通常对水是稍微有危害的,若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: 4-Benzylpiperidine 98% Material Safety Data Sheet
Synonym: None known
CAS: 31252-42-3
Section 1 - Chemical Product   MSDS Name:4-Benzylpiperidine 98% Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
31252-42-3 Piperidine, 4-(phenylmethyl)- 98 250-535-0
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. Use water spray to keep fire-exposed containers cool. Water may be ineffective.
Material is lighter than water and a fire may be spread by the use of water. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Containers may explode when heated.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Cool containers with flooding quantities of water until well after fire is out. 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:
Avoid runoff into storm sewers and ditches which lead to waterways.
Clean up spills immediately, observing precautions in the Protective Equipment section. Remove all sources of ignition. Absorb spill using an absorbent, non-combustible material such as earth, sand, or vermiculite. Do not use combustible materials such as sawdust.
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# 31252-42-3: 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: Liquid
Color: clear, colorless
Odor: benzene-like
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 279 deg C @ 760.00mm Hg
Freezing/Melting Point: 6.00 - 7.00 deg C
Autoignition Temperature: Not available.
Flash Point: > 112 deg C (> 233.60 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density: .9970g/cm3
Molecular Formula: C12H17N
Molecular Weight: 175.27

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, ignition sources, 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# 31252-42-3: TM4728000 LD50/LC50:
Not available.
Carcinogenicity:
Piperidine, 4-(phenylmethyl)- - 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# 31252-42-3: 2
Canada
CAS# 31252-42-3 is listed on Canada's NDSL List.
CAS# 31252-42-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 31252-42-3 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:2933399090

概述:
2933399090. 其他结构含非稠合吡啶环的化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素:
品名, 成分含量, 用途, 乌洛托品请注明外观, 6-己内酰胺请注明外观, 签约日期
摘要/Summary:
2933399090. other compounds containing an unfused pyridine ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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):2.5

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:2

5.互变异构体数量:无

6.拓扑分子极性表面积12

7.重原子数量:13

8.表面电荷:0

9.复杂度:132

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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