7,7-二氯二环[3.2.0]庚-2-烯-6-酮

7,7-二氯二环[3.2.0]庚-2-烯-6-酮 基本信息
CAS号 5307-99-3 分子式 C7H6Cl2O
分子量 177.02800 精确质量 　175.98000
PSA 　17.07000 LogP 　1.93530
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等价的CAS号：

5307-99-3,62182-64-3
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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：
5307-99-3
3D弹球模型：
立即前往扯扯看
分子式：
C7H6Cl2O
分子量：
177.02800
中文名称：
7,7-二氯二环[3.2.0]庚-2-烯-6-酮
英文名称：
7,7-DICHLOROBICYCLO[3.2.0]HEPT-2-EN-6-ONE
中文别名：
7,7-二氯二环[3.2.0]庚-2-烯-6-酮;
3-Methoxy-2-nitromethylbenzoate;
Methyl 3-methoxy-2-nitrobenzoate;
1,4-Diamino-2-nitrobenzene;
2-n-p-pda;
2-NDB;
2-nitro-1,4-Benzenediamine;
2-nitro-1,4-diaminobenzene;
o-Nitro-p-phenylenediamine;
2-NPPD;
4-Amino-2-nitroaniline;
durafur brown;
durafur brown 2R;
Dye gs;
fouramine 2R;
fourrine 36;
fourrine brown 2R;
nitro-p-phenylenediamine;
oxidation base 22;
ursol brown rr;
zoba brown rr;
2-Nirtro-p-phenylene diamine;
2-nitrobenzene-1,4-diamine sulfate;
N-nitrobenzene-1,4-diamine;
2-Nitro-p-phenylene diamine;
2-Nitro-1,4-Phenylenediamine;
Oxy
英文别名：
7,7-DICHLOROBICYCLO[3.2.0]HEPT-2-EN-6-ONE;
7,7-Dichlorobicyclo[3.2.0]hept-2-en-6-one;
6,6-dichlorobicyclo[3.2.0]hept-3-en-7-one
精确分子量/精确质量：
175.98000
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：
MFCD00013738
EINECS：
226-165-0
BRN：
2045059
InChI：
InChI=1/C7H6Cl2O/c8-7(9)5-3-1-2-4(5)6(7)10/h1,3-5H,2H2/t4-,5+/m1/s1

物化性质展开↓

外观与性状：
透明棕色液体
密度：
1.44g/cm3
沸点：
58-64 °C (0.5 mmHg)
闪点：
127-128°C/25mm
折射率：
1.5150
存储条件/存储方法：

4℃ 避光，阴凉干燥处，密封保存

稳定性相关：

常温常压下稳定

其它信息：

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）：未确定

5.       沸点（ºC,常压）：58-64

6.       沸点（ºC,5.2kPa）：未确定

7.       折射率：未确定

8.       闪点（ºC）：127-128

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。

安全信息展开↓

海关代码：
2914700090
危险类别码：
R36/37/38
安全说明：
S26-S36/37/39
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

  • 79-36-7

    二氯乙酰氯

  • +

  • 542-92-7

    环戊二烯

  • →

    ~88%

  • 5307-99-3

    7,7-二氯二环[3.2.0]庚-2-烯-6-酮

  • 20618-08-0

    3,3-dichloroprop-2-enoyl chloride

  • +

  • 542-92-7

    环戊二烯

  • →

    ~86%

  • 5307-99-3

    7,7-二氯二环[3.2.0]庚-2-烯-6-酮

  • 542-92-7

    环戊二烯

  • +

  • 76-02-8

    三氯乙酰氯

  • →

    ~62%

  • 5307-99-3

    7,7-二氯二环[3.2.0]庚-2-烯-6-酮

毒理性展开↓

生态数据：

通常对水是不危害的，若无政府许可，勿将材料排入周围环境.

MSDS 展开↓

Name: 7 7-Dichlorobicyclo(3.2.0)hept-2-enone Material Safety Data Sheet
Synonym: None
CAS: 5307-99-3
Section 1 - Chemical Product   MSDS Name:7 7-Dichlorobicyclo(3.2.0)hept-2-enone Material Safety Data Sheet
Synonym:None
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
5307-99-3 7,7-Dichlorobicyclo(3.2.0)hept-2-enone 98 226-165-0
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:
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.
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. 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 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. Provide ventilation.
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 breathing vapor or mist.
Storage:
Store in a tightly closed container. Store in a dry area. Keep refrigerated. (Store below 4C/39F.)
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# 5307-99-3: Personal Protective Equipment Eyes: Wear chemical splash goggles.
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: clear brown
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 127 - 129 deg C @ 25 mmHg
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: C7H6Cl2O
Molecular Weight: 177.03
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
High temperatures.
Incompatibilities with Other Materials:
Strong bases, strong oxidizing agents, strong reducing agents.
Hazardous Decomposition Products:
Hydrogen chloride, carbon monoxide, carbon dioxide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 5307-99-3 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
7,7-Dichlorobicyclo(3.2.0)hept-2-enone - 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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:
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# 5307-99-3: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 5307-99-3 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 5307-99-3 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：2914700090

概述：
2914700090 其他酮及醌的卤化、磺化衍生物（包括硝化和亚硝化衍生物）. 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, 丙酮报明包装
摘要/Summary：
HS: 2914700090 halogenated, sulphonated, nitrated or nitrosated derivatives of ketones and quinones, whether or not with other oxygen function Tax rebate rate:9.0% Supervision conditions:none VAT:17.0% MFN 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

分子性质数据：

1、   摩尔折射率：40.02

2、   摩尔体积（m3/mol）：122.5

3、   等张比容（90.2K）：314.1

4、   表面张力（dyne/cm）：43.6

5、   极化率（10-24cm3）：15.86

计算化学数据

1.疏水参数计算参考值（XlogP）:1.9

2.氢键供体数量:0

3.氢键受体数量:1

4.可旋转化学键数量:0

5.互变异构体数量:2

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:220

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:2

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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