2-氯-6-氟苯甲醛肟

2-氯-6-氟苯甲醛肟 基本信息
CAS号 443-33-4 分子式 C7H5ClFNO
分子量 173.57200 精确质量 　173.00400
PSA 　32.59000 LogP 　2.28720
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
443-33-4
3D弹球模型：
立即前往扯扯看
分子式：
C7H5ClFNO
分子量：
173.57200
中文名称：
2-氯-6-氟苯甲醛肟
英文名称：
2-CHLORO-6-FLUOROBENZALDOXIME
中文别名：
2-氯-6-氟苯甲醛肟;
2-chloro-6-fluorobenzaldehyde oxime;
ethyl 2-fluorobenzoate;
9H-pyrido[3,4-b]indole, 7-methoxy-1-methyl-;
Banisterine Monohydrate;
Harmine derivative;
(1Z,2R)-2-hydroxy-1,2-diphenylethanone oxime;
α-Benzoin oxime;
Benzoin α-oxime;
alpha-Benzoin oxime;
Trifluoperazine dihydrochloride;
Trifluoperazine hydrochloride;
cebrum;
chlordiazachel;
chlordiazepoxide monohydrochloride;
chlorideazepoxide hydrochloride;
droxol;
elenium;
equibral;
j-liberty;
kalmocaps;
labican;
lentotran;
librium hydrochloride;
mildmen;
murcil;
napoton;
novosed;
psichial;
psicosan;
psicoterina;
reliberan;
ro 5-0690;
seren vita;
sophiamin;
tensinyl;
timosin;
trakipeal;
viansin;
viopsicol;
(2Z)-7-chloro-2-(methylimino)-5-phenyl-2,3-dihydro-4H-1,4-benzodiazepin-4-ol hydrochloride (1:1);
7-chloro-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-amine 4-oxide hydrochloride (1:1);
Chlordiazepoxide hydrochloride
英文别名：
2-CHLORO-6-FLUOROBENZALDOXIME;
(NE)-N-[(2-chloro-6-fluorophenyl)methylidene]hydroxylamine;
2-Chloro-6-fluorobenzaldehyde oxime;
2-Chloro-6-fluorobenzaldoxime
精确分子量/精确质量：
173.00400
极性分子表面积/PSA：
32.59000
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：
MFCD00039214
EINECS：
207-134-0
PubChem：
24883747
BRN：
2084296
InChI：
InChI=1/C7H5ClFNO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H

生产制备方法及用途展开↓

制备方法

主要用作医药抗生素和农药植物生长调节剂等原料合成的原料。

用途简介

用途

主要用作医药抗生素和农药植物生长调节剂等原料合成的原料。

物化性质展开↓

密度：
1.32 g/cm3
熔点：
129-133 °C(lit.)
沸点：
238ºC at 760 mmHg
闪点：
97.8ºC
折射率：
1.533
蒸汽压：
0.0237mmHg at 25°C
其它信息：

一、物性数据

性状：白色至微黄色液体

密度（g/mL,25/4℃）： 不可用

相对蒸汽密度（g/mL,空气=1）：不可用

熔点（ºC）：不可用

沸点（ºC,常压）：118-120

沸点（ºC,5.2kPa）： 不可用

折射率： 不可用

闪点（ºC）： 不可用

比旋光度（º）： 不可用

自燃点或引燃温度（ºC）： 不可用

蒸气压（kPa,25ºC）： 不可用

饱和蒸气压（kPa,60ºC）： 不可用

燃烧热（KJ/mol）：不可用

临界温度（ºC）： 不可用

临界压力（KPa）： 不可用

油水（辛醇/水）分配系数的对数值：不可用 

爆炸上限（%,V/V）：不可用

爆炸下限（%,V/V）： 不可用

溶解性：不可用

安全信息展开↓

海关代码：
2928000090
WGK_Germany：
2
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-S26,37/39
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。
:
危险标志：
Xi:Irritant;

合成路线查看所有的合成路线

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毒理性展开↓

毒理学数据：

二、毒理学数据：

急性毒性：不可用 。

生态数据：

三、生态学数据：

1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

Name: 2-Chloro-6-fluorobenzaldehyde oxime tech Material Safety Data Sheet
Synonym:
CAS: 443-33-4
Section 1 - Chemical Product   MSDS Name:2-Chloro-6-fluorobenzaldehyde oxime tech Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
443-33-4 2-Chloro-6-fluorobenzaldehyde oxime 207-135-6
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# 443-33-4: 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: light yellow
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 133 - 134 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: C7H5ClFNO
Molecular Weight: 174
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 443-33-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
2-Chloro-6-fluorobenzaldehyde oxime - 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# 443-33-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 443-33-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 443-33-4 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：2928000090

概述：
2928000090 其他肼（联氨）及胲（羟胺）的有机衍生物。监管条件:无。增值税率:17.0%。退税率:9.0%。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
摘要/Summary：
2928000090 other organic derivatives of hydrazine or of hydroxylamine VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:20.0%

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：40.63

2、   摩尔体积（m3/mol）：130.8

3、   等张比容（90.2K）：324.2

4、   表面张力（dyne/cm）：37.7

5、   极化率（10-24cm3）：16.10

计算化学数据

1.疏水参数计算参考值（XlogP）:2.4

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:2

6.拓扑分子极性表面积32.6

7.重原子数量:11

8.表面电荷:0

9.复杂度:153

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:1

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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