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4-(1H-咪唑-1-基)苯甲酸 | 17616-04-5

4-(1H-咪唑-1-基)苯甲酸
HIBA
17616-04-5
C10H8N2O2
188.1827
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:4-(1H-咪唑-1-基)苯甲酸结构式
4-(1H-咪唑-1-基)苯甲酸MOL
736529
名称和标识符
MDL MFCD00586645
InChIKey LFIDZIWWYNTQOQ-UHFFFAOYSA-N
Inchi 1S/C10H8N2O2/c13-10(14)8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,(H,13,14)
SMILES O([H])C(C1C([H])=C([H])C(=C([H])C=1[H])N1C([H])=NC([H])=C1[H])=O
别名信息
- 中文别名 -
  • 4-(1H-咪唑-1-基)苯甲酸
  • 4-(1-咪唑基)苯甲酸
  • 4-(咪唑-1-基)苯甲酸
  • 4-(1H-咪唑)苯甲酸
  • 4-(1H-咪唑-1-基)苯甲酸 10G
- 英文别名 -
  • 4-(1H-Imidazol-1-yl)benzoic acid
  • 4-(IMIDAZOL-1-YL)BENZOIC ACID
  • 4-(1-Imidazolyl)benzoic Acid
  • 4-imidazol-1-ylbenzoic acid
  • BUTTPARK 98\50-48
  • RARECHEM AL BO 1657
  • 4-(IMIDAZOL-1-YL)-BENZOIC ACID
  • 4-(IMidazole-1-yl) benzoic acid
  • 1-(4-Carboxyphenyl)-1H-imidazole
  • 4-(1H-imidazol-1-yl)benzoic acid(SALTDATA: FREE)
  • 4-(Imidazol-1-yl)benzoic acid, HPLC 97%
  • Benzoic acid, 4-(1H-imidazol-1-yl)-
  • 4-(1H-Imidazole-1-yl)benzoic acid
  • 4-imidazolylbenzoic acid
  • 4-(1H-imidazol-1-yl)benzoicacid
  • PubChem19564
  • Oprea1_400367
  • 4-imidazol-1-yl-benzoic acid
  • 4-imidazol-1-yl benzoic acid
  • 4-(Imidazol-1-yl)benzoicacid
  • Jsp003615
  • LFIDZIWWY
  • HIBA
  • AMY4761
  • I1017
  • LFIDZIWWYNTQOQ-UHFFFAOYSA-N
  • A24844
  • OXAZOLE-5-CARBOXYLICACIDHYDRAZIDE
  • J-640093
  • 4-(1-imidazolyl)benzoic acid
  • J-800096
  • Z175791402
  • YSZC534
  • AC-2821
  • DTXSID90353057
  • CS-0110912
  • AC-2826
  • PS-4292
  • SDCCGMLS-0066008.P001
  • 4-(1H-Imidazol -1-yl)benzoic acid
  • EN300-24282
  • SCHEMBL62049
  • MFCD00586645
  • CHEMBL4543910
  • FT-0616791
  • 17616-04-5
  • W-206233
  • AKOS000260659
  • SY003057
  • 4-(imidazol-1-yl)benzoic acid
物化性质
实验特性
LogP 1.57050
PSA 55.12000
沸点 403.6°Cat760mmHg
熔点 309-311 ºC (dec.)
闪点 197.9°C
颜色与性状 未确定
溶解性 未确定
密度 1.28
计算特性
精确分子量 188.05900
氢键供体数量 1
氢键受体数量 3
可旋转化学键数量 2
同位素质量 188.058577502g/mol
重原子数量 14
复杂度 212
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) 1.2
互变异构体数量
表面电荷 0
拓扑分子极性表面积 55.1
海关数据
海关编码 2933290090
海关数据

中国海关编码:

2933290090

概述:

2933290090. 其他结构含非稠合咪唑环的化合物. 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

Summary:

2933290090. other compounds containing an unfused imidazole ring (whether or not hydrogenated) in the structure. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

相关文献
专业数据库参考
PubChemId 736529
参考资料
Reaxys RN 3542729
4-(1H-咪唑-1-基)苯甲酸 MSDS
基础信息
Name: 4-(1h-imidazol-1-yl)benzoic acid 90+% Material Safety Data Sheet
Synonym:
CAS: 17616-04-5
Section 1 - Chemical Product ? MSDS Name:4-(1h-imidazol-1-yl)benzoic acid 90+% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
17616-04-5 4-(1H-Imidazol-1-yl)benzoic acid 90+% 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# 17616-04-5: 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: brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 309 - 311 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: C10H8N2O2
Molecular Weight: 188.19

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

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 17616-04-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-(1H-Imidazol-1-yl)benzoic 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# 17616-04-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 17616-04-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 17616-04-5 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A
化合物详情(旧版)

SMILES

OC(=O)C1=CC=C(C=C1)N2C=NC=C2

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