76686-84-5 (3-(1H-1,2,4-三唑-1-基)丙酸,3-(1,2,4-triazol-1-yl)propanoic acid)

快速询单

结构式：

3-(1H-1,2,4-三唑-1-基)丙酸MOL文件

CAS号：

76686-84-5

中文名称：

3-(1H-1,2,4-三唑-1-基)丙酸

英文名称：

3-(1,2,4-triazol-1-yl)propanoic acid

分子式：

C₅H₇N₃O₂

分子量：

141.127980470657

3-(1H-1,2,4-三唑-1-基)丙酸(76686-84-5)名称与标识符

名称

中文别名：

3-(1H-1,2,4-噻唑-1-基)丙酸;3-(1H-1,2,4-三唑-1-基)丙酸;

英文别名：

3-(1H-1,2,4-Triazol-1-yl)propanoic acid;1H-1,2,4-Triazole-1-propanoicacid;3-(1,2,4-triazol-1-yl)propanoic acid;3-[1,2,4]TRIAZOL-1-YL-PROPIONIC ACID;1-(1H-1,2,4-triazol-1-yl)propanoic acid;1,2,4-Triazole-1-propionic acid;1H-1,2,4-triazole-1-propionic acid;3-(1,2,4-triazolyl)propanoic acid;3-(1h-1,2,4-triazol-1-yl)propionic acid;3-[1,2,4]Triazol-1-yl-propionsaeure;1H-1,2,4-Triazole-1-propanoic acid;KIJGYTNIFKJHJQ-UHFFFAOYSA-N;3-(1,2,4-triazol-1-yl)-propionic acid;BAS 09717459;BCP18144;MFC;F3083-0333;76686-84-5;SCHEMBL7197057;BB 0219192;CHEMBL3133888;SY080705;FT-0641601;1-Propanoic acid, 1H-1,2,4-triazolyl-;CS-0071091;3-(1H-1,2,4-Triazol-1-yl)propanoicacid;AC-14370;VU0421894-2;A838795;AKOS000263942;MFCD02932735;2-(2-Methoxyphenoxy)ethylchloride;PS-5885;SDCCGMLS-0065736.P001;3-(1H-1,2,4-Triazol-1-yl)propanoic acid, AldrichCPR;3-(1H-1,2,4-Triazol-1-yl)propanoic acid #;Z220616946;DTXSID20340591;EN300-26147;ALBB-016473;DTXCID40291672;DB-021562;STK723958;BBL010699;

标识符

MDL：

MFCD02932735

InChIKey：

KIJGYTNIFKJHJQ-UHFFFAOYSA-N

Inchi：

1S/C5H7N3O2/c9-5(10)1-2-8-4-6-3-7-8/h3-4H,1-2H2,(H,9,10)

SMILES：

OC(CCN1C=NC=N1)=O

3-(1H-1,2,4-三唑-1-基)丙酸(76686-84-5)物化性质

实验特性

LogP : -0.24720
PSA : 68.01000
折射率 : 1.619
沸点 : 375.9°C at 760 mmHg
闪点 : 181.1°C
密度 : 1.42

计算特性

精确分子量 : 141.05400
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 : 141.053826
重原子数量 : 10
复杂度 : 128
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 : 0
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 : 68

3-(1H-1,2,4-三唑-1-基)丙酸(76686-84-5)安全信息

3-(1H-1,2,4-三唑-1-基)丙酸(76686-84-5)海关数据

海关编码：

2933990090

海关数据：

中国海关编码：

2933990090

概述：

2933990090. 其他仅含氮杂原子的杂环化合物. 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

Summary：

2933990090. heterocyclic compounds with nitrogen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

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3-(1H-1,2,4-三唑-1-基)丙酸(76686-84-5)相关文献

1. Organic chemistry
J. Chem. Soc. Abstr. 1900 78 A469

3-(1H-1,2,4-三唑-1-基)丙酸(76686-84-5) MSDS

基础信息

Name:	3-[1H-(1 2 4-Triazolyl)]-Propanoic Acid Material Safety Data Sheet
Synonym:	None known
CAS:	76686-84-5

Section 1 - Chemical Product ? MSDS Name:3-[1H-(1 2 4-Triazolyl)]-Propanoic Acid Material Safety Data Sheet
Synonym:None known

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
76686-84-5	3-[1H-(1,2,4-Triazoyl)]-Propanoic Acid	ca 199	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. 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# 76686-84-5: 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 a respirator's 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: 175-177C
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: C5H7N3O2
Molecular Weight: 141.0679

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.
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# 76686-84-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-[1H-(1,2,4-Triazoyl)]-Propanoic Acid - Not listed by ACGIH, IARC, or NTP.

Section 12 - ECOLOGICAL INFORMATION
?

Section 13 - DISPOSAL CONSIDERATIONS
? Products which are considered hazardous for supply are classified as Special Waste and the disposal of such chemicals is covered by regulations which may vary according to location. Contact a specialist disposal company or the local waste regulator for advice. Empty containers must be decontaminated before returning for recycling.

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: Not available.
Risk Phrases:
Safety Phrases:
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# 76686-84-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 76686-84-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 76686-84-5 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A