96449-68-2 (1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸,1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid)

快速询单

结构式：

1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸MOL文件

CAS号：

96449-68-2

中文名称：

1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸

英文名称：

1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid

分子式：

C₁₂H₁₂FNO₃

分子量：

237.226986885071

1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸(96449-68-2)名称与标识符

名称

中文别名：

1-(4-氟苄基)-5-氧代-3-吡咯烷羧酸;1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸;

英文别名：

1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid;1-(4-FLUOROBENZYL)-5-OXO-3-PYRROLIDINECARBOXYLIC ACID;1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid;3-Pyrrolidinecarboxylicacid, 1-[(4-fluorophenyl)methyl]-5-oxo-;IDI1_030081;MFCD03086215;SMR000033648;SDCCGMLS-0052806.P002;1-(4-fluorobenzyl)-5-oxopyrrolidine-3-carboxylicacid;ChemDiv3_014283;96449-68-2;s12205;AKOS016041002;HMS2283H12;1-(4-Fluorobenzyl)-5-oxopyrrolidin-3-carboxylic acid;EN300-1165064;MLS000047638;AS-5546;1-(4-fluorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid, AldrichCPR;CHEMBL1407153;BB 0218852;AB90919;A845593;EU-0066651;CCG-249543;DTXSID50381694;SCHEMBL7465720;AKOS000149089;1-[(4-fluorophenyl)methyl]-5-oxo-pyrrolidine-3-carboxylic acid;FT-0605709;HMS1513J05;ALBB-000264;DB-030596;BBL008846;STK364247;

标识符

MDL：

MFCD03086215

InChIKey：

IYAFJFDPMVQTJO-UHFFFAOYSA-N

Inchi：

1S/C12H12FNO3/c13-10-3-1-8(2-4-10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)

SMILES：

FC1C=CC(=CC=1)CN1C(CC(C(=O)O)C1)=O

1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸(96449-68-2)物化性质

实验特性

LogP : 1.19670
PSA : 57.61000
折射率 : 1.586
沸点 : 476.2±45.0 °C at 760 mmHg
熔点 : 150 °C
蒸气压 : 0.0±1.3 mmHg at 25°C
闪点 : 241.8±28.7 °C
密度 : 1.4±0.1 g/cm3

计算特性

精确分子量 : 237.08000
氢键供体数量 : 1
氢键受体数量 : 4
可旋转化学键数量 : 3
同位素质量 : 237.08
重原子数量 : 17
复杂度 : 313
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 1
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 0.6
拓扑分子极性表面积 : 57.6A^2

1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸(96449-68-2)安全信息

安全说明： S26-S37/39
风险术语： R36/37/38
危险品标志： Xi
危害声明：Irritant
警示性声明：P264+P280+P305+P351+P338+P337+P313
储存条件： storage at -4℃ (1-2weeks), longer storage period at -20℃ (1-2years)
危险类别码： 36/37/38-25
信号词： warning
HazardClass： IRRITANT

1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸(96449-68-2)海关数据

海关编码：

2933790090

海关数据：

中国海关编码：

2933790090

概述：

2933790090 其他内酰胺. 增值税率:17.0% 退税率:9.0% 监管条件:无最惠国关税:9.0% 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

Summary：

2933790090. other lactams. VAT:17.0%. Tax rebate rate:9.0%. . MFN tariff:9.0%. General tariff:20.0%

1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸(96449-68-2)推荐厂家更多厂家(5)

公司名称	手机号/电话	联系人	QQ	询单
上海瀚思化工有限公司	18939883912 021-34536277	顾经理	3003949364	询单
金锦乐（湖南）化学有限公司		金锦乐	1226360695	询单
江苏艾康生物医药研发有限公司	18795912720 025-66061636	杨情情	3004779232	询单
Eximed Group s.r.o.				询单
Advanced Chemical Intermediates (ACINTS)				询单

1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸(96449-68-2)参考资料

Reaxys RN：

PubChem CID：

2780702

1-(4-氟苄基)-5-氧代吡咯烷-3-羧酸(96449-68-2) MSDS

基础信息

Name:	1-(4-Fluorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid 97% Material Safety Data Sheet
Synonym:
CAS:	96449-68-2

Section 1 - Chemical Product ? MSDS Name:1-(4-Fluorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid 97% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
96449-68-2	1-(4-Fluorobenzyl)-5-oxo-3-pyrrolidine	97%	unlisted

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:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes 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. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
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:
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# 96449-68-2: 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: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 149 - 153 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: C12H12FNO3
Molecular Weight: 237.23

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 96449-68-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(4-Fluorobenzyl)-5-oxo-3-pyrrolidinecarboxylic acid - 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: 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# 96449-68-2: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 96449-68-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 96449-68-2 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A