54698-60-1 (1-苄基-5-甲基-1H-[1,2,3]三唑-4-甲酸,1-Benzyl-5-methyl-1H-1,2,3triazole-4-carboxylic Acid)

CAS号:
54698-60-1
中文名称:
1-苄基-5-甲基-1H-[1,2,3]三唑-4-甲酸
英文名称:
1-Benzyl-5-methyl-1H-1,2,3triazole-4-carboxylic Acid
分子式:
C11H11N3O2
分子量:
217.223942041397

1-苄基-5-甲基-1H-[1,2,3]三唑-4-甲酸(54698-60-1)名称与标识符

名称

中文别名:
1-苄基-5-甲基-1H-[1,2,3]噻唑-4-羧酸;1-苄基-5-甲基-1H-[1,2,3]三唑-4-甲酸;
英文别名:
1H-1,2,3-Triazole-4-carboxylicacid, 5-methyl-1-(phenylmethyl)-;1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid;1-benzyl-5-methyltriazole-4-carboxylic acid;1-benzyl-5-methyl-1H-[1,2,3]triazole-4-carboxylic acid, AldrichCPR;1-benzyl-5-methyl-1,2,3-triazole-4-carboxylic acid;DTXSID70383453;WIULYDQJIFTHIK-UHFFFAOYSA-N;FT-0640269;MFCD06411557;1-Benzyl-4-carboxy-5-methyl-1H-1,2,3-triazole;1-benzyl-5-methyl-1 h-[1,2,3]triazole-4-carboxylic acid;CS-0206883;EN300-95839;1-Benzyl-5-methyl-1H-[1,2,3]triazole-4-carboxylic Acid;TS-00472;S10909;SCHEMBL795210;AKOS004123005;54698-60-1;A830328;ALBB-013896;5-Methyl-1-(phenylmethyl)-1H-1,2,3-triazole-4-carboxylic acid (ACI); 1-Benzyl-5-methyl-1H-1,2,3-triazole-4-carboxylic acid; 1-Benzyl-5-methyl-1H-[1,2,3]triazole-4-carboxylic Acid; 1-Benzyl-5-methyl-1H-[1,2,3]triazole-4-carboxylicacid; 1-Benzyl-5-methyl-triazole-4-carboxylic acid; 1-Benzyl-5-methyltriazole-4-carboxylic acid;1H-1,2,3-Triazole-4-carboxylic acid, 5-methyl-1-(phenylmethyl)-;

标识符

MDL:
MFCD06411557
InChIKey:
WIULYDQJIFTHIK-UHFFFAOYSA-N
Inchi:
1S/C11H11N3O2/c1-8-10(11(15)16)12-13-14(8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,15,16)
SMILES:
OC(C1=C(C)N(CC2C=CC=CC=2)N=N1)=O

1-苄基-5-甲基-1H-[1,2,3]三唑-4-甲酸(54698-60-1)物化性质

实验特性

  • LogP : 1.33300
  • PSA : 68.01000
  • 折射率 : 1.636
  • 沸点 : 455.0±47.0 °C at 760 mmHg
  • 熔点 : 170 °C
  • 蒸气压 : 0.0±1.2 mmHg at 25°C
  • 闪点 : 228.9±29.3 °C
  • 密度 : 1.3±0.1 g/cm3

计算特性

  • 精确分子量 : 217.08500
  • 氢键供体数量 : 1
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 3
  • 同位素质量 : 217.085
  • 重原子数量 : 16
  • 复杂度 : 254
  • 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) : 1.5
  • 拓扑分子极性表面积 : 68A^2

1-苄基-5-甲基-1H-[1,2,3]三唑-4-甲酸(54698-60-1)国际标准相关数据

EINECS:

1-苄基-5-甲基-1H-[1,2,3]三唑-4-甲酸(54698-60-1)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%

1-苄基-5-甲基-1H-[1,2,3]三唑-4-甲酸(54698-60-1)推荐厂家 更多厂家(11)

1-苄基-5-甲基-1H-[1,2,3]三唑-4-甲酸(54698-60-1)参考资料

Reaxys RN:
PubChem CID:

1-苄基-5-甲基-1H-[1,2,3]三唑-4-甲酸(54698-60-1) MSDS

基础信息

Name:1-Benzyl-5-methyl-1H-[1 2 3-]triazole-4-carboxylic acid Material Safety Data Sheet
Synonym:
CAS:54698-60-1
Section 1 - Chemical Product ? MSDS Name:1-Benzyl-5-methyl-1H-[1 2 3-]triazole-4-carboxylic acid Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
54698-60-11-Benzyl-5-methyl-1H-[1,2,3-]triazole-97+%unlisted
Hazard Symbols: F
Risk Phrases: 11 20/21/22 36/37/38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Highly flammable. Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
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:

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. Exposure to heat may promote violent decomposition.
Flammable solid.
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:
Use spark-proof tools and explosion proof equipment. Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Keep away from sources of ignition. Store in a cool, dry place.
Store in a tightly closed container. Flammables-area.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate general or local explosion-proof ventilation to keep airborne levels to acceptable levels.
Exposure Limits CAS# 54698-60-1: 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: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 169 - 170 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: C11H11N3O2
Molecular Weight: 217.23

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
High temperatures, incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases, amines.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 54698-60-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Benzyl-5-methyl-1H-[1,2,3-]triazole-4-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
Shipping Name: FLAMMABLE SOLID, TOXIC, ORGANIC, N.O.S.*
Hazard Class: 4.1 (6.1)
UN Number: 2926
Packing Group: III
IMO
Shipping Name: FLAMMABLE SOLID, TOXIC, ORGANIC, N.O.S.
Hazard Class: 4.1 (6.1)
UN Number: 2926
Packing Group: III
RID/ADR
Shipping Name: FLAMMABLE SOLID, TOXIC, ORGANIC, N.O.S.
Hazard Class: 4.1 (6.1)
UN Number: 2926
Packing group: III

Section 15 - REGULATORY INFORMATION
?
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: F
Risk Phrases:
R 11 Highly flammable.
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 16 Keep away from sources of ignition - No
smoking.
S 22 Do not breathe dust.
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 54698-60-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 54698-60-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 54698-60-1 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A