16066-91-4

• 常用中文名：5-碘吲哚
• 常用英文名：5-iodoindole
• CAS号：16066-91-4
• 分子式：C₈H₆IN
• 分子量：243.044
• 发布时间：2018-06-29 17:53:04
• 更新时间：2024-01-03 14:26:56
• 下载msds

名称

• 中文名: 5-碘吲哚
• 英文名: 5-iodoindole
• 中文别名: 5-碘代吲哚; 5-碘-1H-吲哚
• 英文别名: 5-Iodo-1H-indole; MFCD00220065; 1H-Indole, 5-iodo-; 5-Iodoindole

物化性质

• 密度: 2.0±0.1 g/cm3
• 沸点: 341.7±15.0 °C at 760 mmHg
• 熔点: 101-104 °C(lit.)
• 分子式: C₈H₆IN
• 分子量: 243.044
• 闪点: 160.5±20.4 °C
• 精确质量: 242.954483
• PSA: 15.79000
• LogP: 3.26
• 外观性状: 白色到褐色 粉末 或 晶体
• 蒸汽压: 0.0±0.7 mmHg at 25°C
• 折射率: 1.769
• 储存条件: 室温，避光
• 分子结构:

  分子性质数据：

  1、 摩尔折射率：51.43

  2、 摩尔体积（m³/mol）：123.9

  3、 等张比容（90.2K）：346.3

  4、 表面张力（dyne/cm）：60.9

  5、 极化率（10^-24cm³）：20.39

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:0

  4.可旋转化学键数量:0

  5.互变异构体数量:无

  6.拓扑分子极性表面积15.8

  7.重原子数量:10

  8.表面电荷:0

  9.复杂度:126

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:0

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

• 更多:

  1.性状：未确定

  2.密度（g/mL,25/4℃）：未确定

  3.相对蒸汽密度（g/mL,空气=1）：未确定

  4.熔点（ºC）：101-104

  5.沸点（ºC,常压）：未确定

  6.沸点（ºC,5.2kPa）：未确定

  7.折射率：未确定

  8.闪点（ºC）：未确定

  9.比旋光度（º）：未确定

  10.自燃点或引燃温度（ºC）：未确定

  11.蒸气压（kPa,25ºC）：未确定

  12.饱和蒸气压（kPa,60ºC）：未确定

  13.燃烧热（KJ/mol）：未确定

  14.临界温度（ºC）：未确定

  15.临界压力（KPa）：未确定

  16.油水（辛醇/水）分配系数的对数值：未确定

  17.爆炸上限（%,V/V）：未确定

  18.爆炸下限（%,V/V）：未确定

  19.溶解性：未确定

MSDS

Name: 5-Iodo-1H-indole 95+% Material Safety Data Sheet Synonym: CAS: 16066-91-4 Section 1 - Chemical Product MSDS Name:5-Iodo-1H-indole 95+% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 16066-91-4 5-Iodo-1H-indole 95+% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause 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. 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: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 16066-91-4: 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: off-white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 95 - 96 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: C8H6IN Molecular Weight: 243 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen iodide, iodine. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 16066-91-4 unlisted. LD50/LC50: Not available. Carcinogenicity: 5-Iodo-1H-indole - 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 16066-91-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 16066-91-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 16066-91-4 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 符号: GHS07
• 信号词: Warning
• 危害声明: H315-H319-H335
• 警示性声明: P261-P305 + P351 + P338
• 个人防护装备: dust mask type N95 (US);Eyeshields;Gloves
• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36
• 危险品运输编码: NONH for all modes of transport
• WGK德国: 3
• 海关编码: 2933990090

合成路线

10075-50-0 ~98% 16066-91-4

文献：MASSACHUSETTS INSTITUTE OF TECHNOLOGY Patent: WO2004/13094 A2, 2004 ; Location in patent: Page 42-43 ;

114144-17-1 ~67% 16066-91-4

文献：Yadav, Rammohan R.; Battini, Narsaiah; Mudududdla, Ramesh; Bharate, Jaideep B.; Muparappu, Nagaraju; Bharate, Sandip B.; Vishwakarma, Ram A. Tetrahedron Letters, 2012 , vol. 53, # 17 p. 2222 - 2225

331432-92-9 ~87% 16066-91-4

文献：Song; Morin Synlett, 2001 , # 2 p. 266 - 268

114144-16-0 ~69% 16066-91-4

文献：Somei, Masanori; Saida, Yoshihiro; Funamoto, Tetsuo; Ohta, Toshihara Chemical and Pharmaceutical Bulletin, 1987 , vol. 35, # 8 p. 3146 - 3154

331432-91-8 ~% 16066-91-4

文献：Synlett, , # 2 p. 266 - 268

61995-51-5 ~% 16066-91-4

文献：Chemical and Pharmaceutical Bulletin, , vol. 35, # 8 p. 3146 - 3154

99066-64-5 ~% 16066-91-4

文献：Journal of the Chemical Society, , p. 3760

99066-66-7 ~% 16066-91-4

文献：Journal of the Chemical Society, , p. 3760

上下游产品

上游产品  6
10075-50-0 114144-17-1 331432-92-9 114144-16-0
331432-91-8 61995-51-5
下游产品  10
374818-66-3 144104-54-1 193354-13-1 280563-07-7
68742-28-9 152879-73-7 1196-69-6 163258-14-8
1670-81-1 15861-24-2

海关

海关编码	2933990090
中文概述	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%