3-氯-5-氟苯甲醛

3-氯-5-氟苯甲醛 基本信息
CAS号 90390-49-1 分子式 C7H4ClFO
分子量 158.55700 精确质量 　157.99300
PSA 　17.07000 LogP 　2.29160
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目录
基本信息 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：
90390-49-1
3D弹球模型：
立即前往扯扯看
分子式：
C7H4ClFO
分子量：
158.55700
中文名称：
3-氯-5-氟苯甲醛
英文名称：
3-Chloro-5-fluorobenzaldehyde
中文别名：
3-氯-5-氟苯甲醛;
1-(3,5-difluorophenyl)methanamine;
(3,5-difluorophenyl)methanaminium;
3,5-Difluorobenzyl Amine;
3,5-difluorobenzylamine;
N-Methyl-3-fluorobenzylamine;
(3-Fluorophenyl)-N-Methylmethanamine;
(3-FLUOROBENZYL)METHYLAMINE;
N-[4-Cyano-3-(Triflouromethyl)Phenyl]-2-Methyl-2-Oxirane Carboxamide;
N-[4-Cyano-3-(trifluoromethyl)phenyl]-methacrylamide exoxide;
4'-Cyano-3'-trifluoromethyl-2,3-epoxy-2-methylpropioanilide;
N-[4-Cyano-3-(Trifluoromethyl)Phenyl]-2-Methyl-2-Oxirane Carboxamide;
(R)-(-)-2-Hydroxy-4-phenylbutyric acid ethyl ester;
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-1H-benzimidazole di[(2E)-but-2-enedioate];
Emedastine Difumarate;
BOC-PIP(4-NH2);
tert-butyl 4-aminopiperidine-1-carboxylate;
4-Amino-N-Boc-piperidine;
1-(tert-butoxycarbonyl)piperidin-4-aminium;
N-tert-Butoxycarbonyl-4-aminopiperidine;
N-Boc-4-Amino Piperidine;
N-Boc-4-amino-piperidine;
1-Boc-aminopiperidine;
N-Boc-4-piperidineamine
英文别名：
3-Chloro-5-fluorobenzaldehyde;
3-CHLORO-5-FLUOROBENZALDEHYDE
精确分子量/精确质量：
157.99300
极性分子表面积/PSA：
17.07000
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：
MFCD02261734
InChI：
InChI=1/C7H4ClFO/c8-6-1-5(4-10)2-7(9)3-6/h1-4H

物化性质展开↓

外观与性状：
白色至黄色低熔点固体或透明液体
密度：
1.352 g/cm3
沸点：
202.9ºC at 760 mmHg
闪点：
76.5ºC
折射率：
1.559
存储条件/存储方法：

干燥、阴凉、密闭处、惰性气体的环境中

稳定性相关：

按规定使用和贮存的不会分解，避氧化物、空气

其它信息：

1.      性状：白色固体

2.      密度（g/mL20 ºC）：未确定

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：38-42

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC760mmHg）：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,）：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（正辛醇/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：不能溶解于水

安全信息展开↓

海关代码：
2913000090
危险类别码：
R36/37/38
安全说明：
S37/39-S26
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

  • 79944-64-2

    3-氯-5-氟苄醇

  • →

    ~70%

  • 90390-49-1

    3-氯-5-氟苯甲醛

  • 90390-48-0

    90390-48-0

  • →

  • 90390-49-1

    3-氯-5-氟苯甲醛

  • 90390-46-8

    3-氨基-5-硝基苯甲醇

  • →

  • 90390-49-1

    3-氯-5-氟苯甲醛

毒理性展开↓

生态数据：

对水是无危害的，若无政府许可，勿将材料排入周围环境

MSDS 展开↓

Name: 3-Chloro-5-fluorobenzaldehyde 97% Material Safety Data Sheet
Synonym:
CAS: 90390-49-1
Section 1 - Chemical Product   MSDS Name:3-Chloro-5-fluorobenzaldehyde 97% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
90390-49-1 3-Chloro-5-fluorobenzaldehyde 97% unlisted
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.Air sensitive.
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. May cause nausea and possible vomiting. May cause nausea, dizziness, and headache.
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:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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.
Store under an inert atmosphere.
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# 90390-49-1: 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: Liquid
Color: Not available.
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: Not available.
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: C7H4ClFO
Molecular Weight: 158.56
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, exposure to air.
Incompatibilities with Other Materials:
Strong oxidizing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide, hydrogen fluoride gas.
Hazardous Polymerization: Not available.
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 90390-49-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Chloro-5-fluorobenzaldehyde - 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# 90390-49-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 90390-49-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 90390-49-1 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：2913000090

概述：
2913000090 品目2912所列产品的其他衍生物〔指卤化,磺化,硝化或亚硝化的衍生物〕. 增值税率:17.0% 退税率:9.0% 监管条件:无 最惠国关税:5.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
HS: 2913000090 halogenated, sulphonated, nitrated or nitrosated derivatives of products of heading 2912 Educational tariff:17.0% Tax rebate rate:9.0% Regulatory conditions:none Most favored nation tariff:5.5% 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：37.89

2、   摩尔体积（m3/mol）：117.2

3、   等张比容(90.2K)：295.3

4、   表面张力(dyne/cm)：40.2

5、   极化率(10-24cm3)：15.02

计算化学数据

1.疏水参数计算参考值（XlogP）:2.1

2.氢键供体数量:0

3.氢键受体数量:2

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17.1

7.重原子数量:10

8.表面电荷:0

9.复杂度:129

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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