175277-09-5 (1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸,1-tert-butyl-3-methyl-1H-pyrazole-5-carboxylic acid)

快速询单

结构式：

1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸MOL文件

CAS号：

175277-09-5

中文名称：

1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸

英文名称：

1-tert-butyl-3-methyl-1H-pyrazole-5-carboxylic acid

分子式：

C₉H₁₄N₂O₂

分子量：

182.219662189484

1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸(175277-09-5)名称与标识符

名称

中文别名：

1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸;1-(叔丁基)-3-甲基-(1h)-吡唑-5-羧酸;1-叔丁基-3-甲基-1H-吡唑-5-羧酸;1-叔丁基-3-甲基-吡唑-5-羧酸;3-甲基-1-叔丁基-1H-吡唑-5-甲酸;

英文别名：

1-(tert-Butyl)-3-methyl-1H-pyrazole-5-carboxylic acid;1H-Pyrazole-5-carboxylicacid, 1-(1,1-dimethylethyl)-3-methyl-;1-tert-Butyl-3-methyl-1H-pyrazole-5-carboxylic acid;2-tert-butyl-5-methylpyrazole-3-carboxylic acid;BUTTPARK 92\18-70;1-(tert-Butyl)-5- carboxy-3-methyl-1H-pyrazole;1-(TERT-BUTYL)-3-METHYLPYRAZOLE-5-CARBOXYLIC ACID;1-(1,1-DIMETHYLETHYL)-3-METHYL-1H-PYRAZOLE-5-CARBOXYLICACID;2-tert-butyl-5-methyl-2h-pyrazole-3-carboxylic acid;J-011093;1H-Pyrazole-5-carboxylic acid, 1-(1,1-dimethylethyl)-3-methyl-;HMS2800B16;FT-0605876;MLS000851004;SMR000457021;DTXSID00372537;2-tert-butyl-5-methyl-pyrazole-3-carboxylic acid;Maybridge1_008627;175277-09-5;1-tert-Butyl-3-methyl-1H-pyrazole-5-carboxylicacid;AC-9355;MFCD00084917;1-(tert-Butyl)-3-methyl-1H-pyrazole-5-carboxylic acid, AldrichCPR;SCHEMBL1326795;HMS566A03;1-(tert-butyl)-3-methyl-1H-pyrazole-5-carboxylicacid;AKOS006230463;CHEMBL1906292;CS-0101163;A811996;AS-5384;Z1201618969;EN300-1616889;1-(tert-Butyl)-3-methyl-1H-pyrazole-5-carboxylic acid, 95+%;DB-012952;

标识符

MDL：

MFCD00084917

InChIKey：

JZPMLZWJUMATOQ-UHFFFAOYSA-N

Inchi：

1S/C9H14N2O2/c1-6-5-7(8(12)13)11(10-6)9(2,3)4/h5H,1-4H3,(H,12,13)

SMILES：

OC(C1=CC(C)=NN1C(C)(C)C)=O

1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸(175277-09-5)物化性质

实验特性

LogP : 1.64470
PSA : 55.12000
折射率 : 1.533
沸点 : 313.9±22.0 °C at 760 mmHg
熔点 : 149 °C
蒸气压 : 0.0±0.7 mmHg at 25°C
闪点 : 143.7±22.3 °C
密度 : 1.1±0.1 g/cm3

计算特性

精确分子量 : 182.10600
氢键供体数量 : 1
氢键受体数量 : 4
可旋转化学键数量 : 2
同位素质量 : 182.106
重原子数量 : 13
复杂度 : 210
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） : 1.4
拓扑分子极性表面积 : 55.1A^2

1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸(175277-09-5)安全信息

安全术语： S26-36/37/39
安全说明： S26; S36/37/39
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： 36/37/38-22
信号词： warning

1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸(175277-09-5)海关数据

海关编码：

2933199090

海关数据：

中国海关编码：

2933199090

概述：

2933199090. 其他结构上有非稠合吡唑环化合物. 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：

2933199090. other compounds containing an unfused pyrazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸(175277-09-5)推荐厂家更多厂家(11)

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1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸(175277-09-5)参考资料

Reaxys RN：

PubChem CID：

2744573

1-(叔丁基)-3-甲基-1H-吡唑-5-羧酸(175277-09-5) MSDS

基础信息

Name:	1-(tert-Butyl)-3-methyl-1H-pyrazole-5-carboxylic acid 95+% Material Safety Data Sheet
Synonym:
CAS:	175277-09-5

Section 1 - Chemical Product ? MSDS Name:1-(tert-Butyl)-3-methyl-1H-pyrazole-5-carboxylic acid 95+% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175277-09-5	1-(tert-Butyl)-3-methyl-1H-pyrazole-5-	95+%	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# 175277-09-5: 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 crystalline solid
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 151 - 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: C9H14N2O2
Molecular Weight: 182

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Reducing agents, oxidizing agents, bases, amines.
Hazardous Decomposition Products:
Hydrogen cyanide, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 175277-09-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-(tert-Butyl)-3-methyl-1H-pyrazole-5-carboxylic 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# 175277-09-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175277-09-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175277-09-5 is not listed on the TSCA inventory.
It is for research and development use only.

SECTION 16 - ADDITIONAL INFORMATION
N/A