氯苯甘醚

氯苯甘醚 基本信息
CAS号 104-29-0 分子式 C9H11ClO3
分子量 202.63500 精确质量 　202.04000
PSA 　49.69000 LogP 　1.07200
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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：
104-29-0
3D弹球模型：
立即前往扯扯看
分子式：
C9H11ClO3
分子量：
202.63500
中文名称：
氯苯甘醚
英文名称：
chlorphenesin
中文别名：
氯苯甘醚;
3-对氯苯氧基-1,2-丙二醇;
氯苯、一氯代苯;
3-(4-氯苯氧基)-1,2-丙二醇
英文别名：
chlorphenesin;
Chlorophenesin;
Gecophen;
3-(4-chlorophenoxy)propane-1,2-diol;
Adermykon;
Chlorphenesinum;
Chlorphenesine;
Clorfenesina;
Demykon;
Mycil;
Chlorphenesin
精确分子量/精确质量：
202.04000
极性分子表面积/PSA：
49.69000
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：
MFCD00021990
EINECS：
203-192-6
InChI：
InChI=1/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2/t8-/m0/s1

物化性质展开↓

外观与性状：
白色至灰白色结晶粉末
密度：
1.317g/cm3
熔点：
77-79°C
沸点：
369.5ºC at 760mmHg
闪点：
177.2ºC
折射率：
1.565
蒸汽压：
4.13E-06mmHg at 25°C
存储条件/存储方法：

储存于阴凉、通风的库房。远离火种、热源、水源。保持容器密封。应与氧化剂、还原剂分开存放，切忌混储。配备相应品种和数量的消防器
材。储区应备有合适的材料收容泄漏物。

稳定性相关：

避免与氧化物接触。

其它信息：

1.      性状：白色晶体状粉末。

2.      密度（g/mL,20℃）：未确定

3.      相对蒸汽密度（g/mL,空气=1）：未确定

4.      熔点（ºC）：77-79

5.      沸点（ºC,常压）：未确定

6.      沸点（ºC, kPa）：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（mmHg,ºC）：未确定

12.   饱和蒸气压（kPa, ºC）：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：
2909499000
危险类别码：
R20/21/22
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。

合成路线查看所有的合成路线

  • 556-52-5

    (±)-环氧丙醇

  • +

  • 1193-00-6

    对氯苯酚钠盐二水

  • →

    ~89%

  • 104-29-0

    氯苯甘醚

  • 2212-05-7

    4-氯苯基缩水甘油醚

  • →

    ~83%

  • 104-29-0

    氯苯甘醚

  • 106-48-9

    4-氯苯酚

  • +

  • 96-24-2

    (±)-3-氯-1,2-丙二醇

  • →

    ~82%

  • 104-29-0

    氯苯甘醚

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TY4260000
CHEMICAL NAME :
1,2-Propanediol, 3-(p-chlorophenoxy)-
CAS REGISTRY NUMBER :
104-29-0
BEILSTEIN REFERENCE NO. :
2210845
LAST UPDATED :
199709
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C9-H11-Cl-O3
MOLECULAR WEIGHT :
202.65
WISWESSER LINE NOTATION :
Q1YQ1OR DG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
911 mg/kg
TOXIC EFFECTS :
Peripheral Nerve and Sensation - flaccid paralysis without anesthesia (usually neuromuscular blockage) Behavioral - muscle weakness Lungs, Thorax, or Respiration - other changes
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 93,470,1948
毒理学数据：

急性毒性：小鼠皮下LD50：911mg/kg；

生态数据：

通常对水没有危害。

MSDS 展开↓

  Material Safety Data Sheet
Section 1. Identification of the substance
  Chlorphenesin
    Product Name:
    Synonyms:        3-(4-Chlorophenoxy)-1,2-Propanediol    
Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.
    H315:        Causes skin irritation    
    H319:        Causes serious eye irritation    
    H335:        May cause respiratory irritation    
    P261:        Avoid breathing dust/fume/gas/mist/vapours/spray    
    Wear protective gloves/protective clothing/eye protection/face protection
    P280:
    P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present
    and easy to do – continue rinsing
    P304+P340:        IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing    
    P405:        Store locked up    
Section 3. Composition/information on ingredients.
    Chlorphenesin
    Ingredient name:
    CAS number:        104-29-0    
Section 4. First aid measures
    Immediately wash skin with copious amounts of water for at least 15 minutes while removing
    Skin contact:
    contaminated clothing and shoes. If irritation persists, seek medical attention.
    Eye contact:        Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate    
    flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
    attention.
    Inhalation:        Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.    
    Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.
    Ingestion:
Section 5. Fire fighting measures
    In the event of a fire involving this material, alone or in combination with other materials, use dry
    powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
    should be worn.
Section 6. Accidental release measures
    Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
    standards.
    Respiratory precaution:        Wear approved mask/respirator    
    Hand precaution:        Wear suitable gloves/gauntlets    
    Skin protection:        Wear suitable protective clothing    
    Eye protection:        Wear suitable eye protection    
    Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
    for disposal. See section 12.
    Environmental precautions: Do not allow material to enter drains or water courses.
Section 7. Handling and storage
    Handling:        This product should be handled only by, or under the close supervision of, those properly qualified    
    in the handling and use of potentially hazardous chemicals, who should take into account the fire,
    health and chemical hazard data given on this sheet.
    Storage:        Store in closed vessels.    
Section 8. Exposure Controls / Personal protection
    Engineering Controls: Use only in a chemical fume hood.
    Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
    General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.
Section 9. Physical and chemical properties
    Not specified
    Appearance:
    Boiling point:        No data    
    Melting point:        No data    
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C9H11ClO3    
    Molecular weight:        202.6    
Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, hydrogen chloride.
Section 11. Toxicological information
    No data.
Section 12. Ecological information
    No data.
Section 13. Disposal consideration
    Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
    disposal authority, in accordance with national and regional regulations.
Section 14. Transportation information
    Non-harzardous for air and ground transportation.
Section 15. Regulatory information
    No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
    302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
    Title III, Section 313.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2909499000

概述：
2909499000 其他醚醇及其卤化、磺化、硝化或亚硝化衍生物. 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
摘要/Summary：
2909499000. ether-alcohols and their halogenated, sulphonated, nitrated or nitrosated derivatives. VAT:17.0%. Tax rebate rate:9.0%. . MFN tariff:5.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:1.2

2.氢键供体数量:2

3.氢键受体数量:3

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积49.7

7.重原子数量:13

8.表面电荷:0

9.复杂度:135

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:1

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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  • 556-52-5

    (±)-环氧丙醇

  • 1193-00-6

    对氯苯酚钠盐二水

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