42952-29-4 (1-乙基-2-甲基萘并[1,2-D]噻唑正离子 P-甲苯磺酸,1-Ethyl-2-methylnaphtho(1,2-d)thiazolium 4-methylbenzene sulfonate)

CAS号:
42952-29-4
中文名称:
1-乙基-2-甲基萘并[1,2-D]噻唑正离子 P-甲苯磺酸
英文名称:
1-Ethyl-2-methylnaphtho(1,2-d)thiazolium 4-methylbenzene sulfonate
分子式:
C21H21NO3S2
分子量:
399.526343107224

1-乙基-2-甲基萘并[1,2-D]噻唑正离子 P-甲苯磺酸(42952-29-4)名称与标识符

名称

中文别名:
1-乙基-2-甲基萘并[1,2-D]噻唑正离子 P-甲苯磺酸;1-乙基-2-甲基萘酚[1,2-d]对甲苯磺酸噻唑鎓盐;
英文别名:
1-Ethyl-2-methylnaphtho(1,2-d)thiazolium 4-methylbenzene sulfonate;1-ethyl-2-methylbenzo[e][1,3]benzothiazol-1-ium,4-methylbenzenesulfonate;1-ETHYL-2-METHYLNAPHTHO[1,2-D]THIAZOLIUM P-TOLUENESULFONATE;EINECS 256-017-0;Naphtho[1,2-d]thiazolium, 1-ethyl-2-methyl-, salt with 4-methylbenzenesulfonic acid (1:1);AKOS024318983;DTXSID30885882;NS00058822;Naphtho(1,2-d)thiazolium, 1-ethyl-2-methyl-, salt with 4-methylbenzenesulfonic acid (1:1);42952-29-4;1-Ethyl-2-methylnaphtho(1,2-d)thiazolium toluene-p-sulphonate;Naphtho[1,2-d]thiazolium, 1-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1);Naphtho(1,2-d)thiazolium, 1-ethyl-2-methyl-, 4-methylbenzenesulfonate (1:1);SCHEMBL4120155;1-ethyl-2-methylbenzo[e][1,3]benzothiazol-1-ium;4-methylbenzenesulfonate;

标识符

InChIKey:
KTTNCJKZKIRUTI-UHFFFAOYSA-M
Inchi:
1S/C14H14NS.C7H8O3S/c1-3-15-10(2)16-13-9-8-11-6-4-5-7-12(11)14(13)15;1-6-2-4-7(5-3-6)11(8,9)10/h4-9H,3H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
SMILES:
S1C(C)=[N+](CC)C2=C1C=CC1C=CC=CC2=1.S(C1C=CC(C)=CC=1)(=O)(=O)[O-]

1-乙基-2-甲基萘并[1,2-D]噻唑正离子 P-甲苯磺酸(42952-29-4)物化性质

实验特性

  • LogP : 5.65020
  • PSA : 97.70000
  • 折射率 : 1.5060 (estimate)
  • 沸点 : °Cat760mmHg
  • 熔点 : 148 °C
  • 闪点 : °C
  • 颜色与性状 : 无可用
  • 溶解性 : 无可用
  • 密度 : 1.2127 (rough estimate)

计算特性

  • 精确分子量 : 399.09600
  • 氢键供体数量 : 0
  • 氢键受体数量 : 4
  • 可旋转化学键数量 : 1
  • 同位素质量 : 399.096
  • 重原子数量 : 27
  • 复杂度 : 448
  • 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 : 2
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 无
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 97.7A^2

1-乙基-2-甲基萘并[1,2-D]噻唑正离子 P-甲苯磺酸(42952-29-4)安全信息

1-乙基-2-甲基萘并[1,2-D]噻唑正离子 P-甲苯磺酸(42952-29-4)国际标准相关数据

EINECS:
256-017-0

1-乙基-2-甲基萘并[1,2-D]噻唑正离子 P-甲苯磺酸(42952-29-4) MSDS

基础信息

Name:1-Ethyl-2-Methylnaphtho(1 2-D)Thiazolium P-Toluenesulfonate 95% Material Safety Data Sheet
Synonym:
CAS:42952-29-4
Section 1 - Chemical Product ? MSDS Name:1-Ethyl-2-Methylnaphtho(1 2-D)Thiazolium P-Toluenesulfonate 95% Material Safety Data Sheet
Synonym:

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS#Chemical NamecontentEINECS#
42952-29-4Naphtho1,2-D-Thiazolium, 1-Ethyl-2-Met256-017-0
Hazard Symbols: XI
Risk Phrases: 36/37/38

Section 3 - HAZARDS IDENTIFICATION
? EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Contact may cause transient eye irritation. Low hazard for normal industrial handling.
Skin:
May cause skin irritation. Low hazard for usual industrial handling.
Ingestion:
May cause irritation of the digestive tract. Expected to be a low ingestion hazard.
Inhalation:
May cause respiratory tract irritation. Low hazard for usual industrial handling.
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. If irritation develops, get medical aid.
Skin:
Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists. Wash clothing before reuse.
Ingestion:
If victim is conscious and alert, give 2-4 cupfuls of milk or water.
Never give anything by mouth to an unconscious person. Get medical aid if irritation or symptoms occur.
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 if cough or other symptoms appear.
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:
Clean up spills immediately, observing precautions in the Protective Equipment section.

Section 7 - HANDLING and STORAGE
? Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.
Storage:
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
? Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 42952-29-4: 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:
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: cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 148 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: C21H21NO3S2
Molecular Weight: 399.52

Section 10 - STABILITY AND REACTIVITY
? Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, strong oxidants.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide.
Hazardous Polymerization: Will not occur.

Section 11 - TOXICOLOGICAL INFORMATION
? RTECS#:
CAS# 42952-29-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Naphtho1,2-D-Thiazolium, 1-Ethyl-2-Methyl-, Salt With 4-Methyl - 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
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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 24/25 Avoid contact with skin and eyes.
WGK (Water Danger/Protection)
CAS# 42952-29-4: No information available.
Canada
CAS# 42952-29-4 is listed on Canada's NDSL List.
CAS# 42952-29-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 42952-29-4 is listed on the TSCA inventory.


SECTION 16 - ADDITIONAL INFORMATION
N/A