2-氟-6-碘苯甲酸

2-氟-6-碘苯甲酸 基本信息
CAS号 111771-08-5 分子式 C7H4FIO2
分子量 266.00800 精确质量  265.92400
PSA  37.30000 LogP  2.12850

基本信息 展开↓

CAS号:
111771-08-5
3D弹球模型:
立即前往扯扯看
分子式:
C7H4FIO2
分子量:
266.00800
中文名称:
2-氟-6-碘苯甲酸
英文名称:
2-Fluoro-6-iodobenzoic acid
中文别名:
2-氟-6-碘苯甲酸
英文别名:
2-Fluoro-6-iodobenzoic acid;
2-FLUORO-6-IODOBENZOIC ACID
精确分子量/精确质量:
265.92400
极性分子表面积/PSA:
37.30000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00042289
PubChem:
24866900
BRN:
4982371
InChI:
InChI=1/C7H4FIO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)/p-1

生产制备方法及用途展开↓

制备方法


化学试剂

用途简介


用途


化学试剂

物化性质展开↓

外观与性状:
黄色至淡棕色粉末
密度:
2.074 g/cm3
熔点:
123-126 °C(lit.)
沸点:
301.6ºC at 760 mmHg
闪点:
136.2ºC
蒸汽压:
0.000463mmHg at 25°C
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

常温常压下稳定,避免与强氧化剂,强碱接触。

其它信息:

1.      性状:浅黄色或棕色粉末

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):121-126

5.      沸点(ºC,常压):未确定

6.      沸点(ºC1.9mmHg):未确定

7.      折射率(n20/D):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(mmHg,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):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

安全信息展开↓

海关代码:
2916399090
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R36/37/38
安全说明:
S26-S36
安全标志:
S26:万一接触眼睛,立即使用大量清水冲洗并送医诊治。
S36:穿戴合适的防护服装。
危险标志:
Xi:Irritant;

合成路线查看所有的合成路线

  • 124-38-9

    二氧化碳

  • +

  • 1121-86-4

    间氟碘苯

  • ~92%

  • 111771-08-5

    2-氟-6-碘苯甲酸

  • 445-29-4

    邻氟苯甲酸

  • ~79%

  • 111771-08-5

    2-氟-6-碘苯甲酸

  • 1121-86-4

    间氟碘苯

  • 111771-08-5

    2-氟-6-碘苯甲酸

MSDS 展开↓

Name: 2-Fluoro-6-iodobenzoic acid 98% Material Safety Data Sheet
Synonym: None
CAS: 111771-08-5
Section 1 - Chemical Product   MSDS Name:2-Fluoro-6-iodobenzoic acid 98% Material Safety Data Sheet
Synonym:None

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
111771-08-5 2-Fluoro-6-iodobenzoic acid 98.0 unlisted
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:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Causes irritation of mucous membrane.
Chronic:
No information found.

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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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:
Antidote: None reported.

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 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. Sweep up or absorb material, then place into a suitable clean, dry, closed container for disposal. Avoid generating dusty conditions. Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. 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# 111771-08-5: 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:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 123 - 126 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: C7H4FIO2
Molecular Weight: 266.01

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong bases.
Hazardous Decomposition Products:
Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen fluoride gas, hydrogen iodide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 111771-08-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Fluoro-6-iodobenzoic 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
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 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 111771-08-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 111771-08-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 111771-08-5 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2916399090

概述:
2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:6.5% 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据


1、摩尔折射率:46.08

2、摩尔体积(cm3/mol):128.2

3、等张比容(90.2K):352.1

4、表面张力(dyne/cm):56.8

5、介电常数:无可用的

6、极化率(10-24cm3):18.26

7、单一同位素质量:265.923993 Da

8、标称质量:266 Da

9、平均质量:266.0083 Da

计算化学数据


1.疏水参数计算参考值(XlogP):2.2

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:无

6.拓扑分子极性表面积37.3

7.重原子数量:11

8.表面电荷:0

9.复杂度:163

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

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