(4-乙氧基苯基)脲

(4-乙氧基苯基)脲 基本信息
CAS号 150-69-6 分子式 C9H12N2O2
分子量 180.20400 精确质量  180.09000
PSA  64.35000 LogP  2.34920

基本信息 展开↓

CAS号:
150-69-6
3D弹球模型:
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分子式:
C9H12N2O2
分子量:
180.20400
中文名称:
(4-乙氧基苯基)脲
英文名称:
(4-ethoxyphenyl)urea
中文别名:
(4-乙氧基苯基)脲;
对乙氧基苯基脲;
乙氧苯基脲;
4-乙氧基苯基脲
英文别名:
(4-ethoxyphenyl)urea;
p-Phenetylurea;
p-Ethoxyphenylurea;
Valzin;
Dulcin;
Sucrol;
Phenetolcarbamide;
Dulcine
精确分子量/精确质量:
180.09000
极性分子表面积/PSA:
64.35000
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:
MFCD00025431
EINECS:
205-767-7
InChI:
InChI=1/C9H12N2O2/c1-2-13-8-5-3-7(4-6-8)11-9(10)12/h3-6H,2H2,1H3,(H3,10,11,12)

物化性质展开↓

密度:
1.199 g/cm3
熔点:
343-345ºC
沸点:
299ºC at 760 mmHg
闪点:
134.6ºC
折射率:
1.59
蒸汽压:
0.00123mmHg at 25°C
存储条件/存储方法:

0-6℃

安全信息展开↓

海关代码:
2924299090
危险标志:
Xi: Irritant;

合成路线查看所有的合成路线

  • 590-28-3

    氰酸钾

  • +

  • 156-43-4

    对乙氧基苯胺

  • ~98%

  • 150-69-6

    (4-乙氧基苯基)脲

  • 880-29-5

    1-(4-乙氧基苯基)-2-硫脲

  • ~72%

  • 150-69-6

    (4-乙氧基苯基)脲

  • 32459-62-4

    4-乙氧基苯基异氰酸酯

  • ~68%

  • 150-69-6

    (4-乙氧基苯基)脲

化学图谱

  1. (4-乙氧基苯基)脲红外图谱(IR1)

  2. (4-乙氧基苯基)脲红外图谱(IR2)

  3. (4-乙氧基苯基)脲质谱(MS)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
YT2275000
CHEMICAL NAME :
Urea, (p-ethoxyphenyl)-
CAS REGISTRY NUMBER :
150-69-6
BEILSTEIN REFERENCE NO. :
2096445
LAST UPDATED :
199612
DATA ITEMS CITED :
14
MOLECULAR FORMULA :
C9-H12-N2-O2
MOLECULAR WEIGHT :
180.23
WISWESSER LINE NOTATION :
ZVMR DO2

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
600 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - hallucinations, distorted perceptions Behavioral - changes in motor activity (specific assay)
REFERENCE :
MEKLA7 Medizinische Klinik. (Urban & Schwarzenberg, Postfach 202440, D-8000 Munich 2, Fed. Rep. Ger.) V.1- 1904- Volume(issue)/page/year: 43,105,1948
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - child
DOSE/DURATION :
400 mg/kg
TOXIC EFFECTS :
Behavioral - hallucinations, distorted perceptions Behavioral - muscle weakness Gastrointestinal - nausea or vomiting
REFERENCE :
MEKLA7 Medizinische Klinik. (Urban & Schwarzenberg, Postfach 202440, D-8000 Munich 2, Fed. Rep. Ger.) V.1- 1904- Volume(issue)/page/year: 43,105,1948
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
3200 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 8,150,1958
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
700 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
FAONAU FAO Nutrition Meetings Report Series. (Rome, Italy) No.?-57, 1948-77. Discontinued. Volume(issue)/page/year: 44A,100,1967
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
135 mg/kg
TOXIC EFFECTS :
Behavioral - general anesthetic Behavioral - somnolence (general depressed activity)
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: 54,188,1935
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
1 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig, Ger. Dem. Rep.) Volume(issue)/page/year: 4,1345,1935
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
4 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NYKZAU Nippon Yakurigaku Zasshi. Japanese Journal of Pharmacology. (Nippon Yakuri Gakkai, c/o Kyoto Daigaku Igakubu Yakurigaku Kyoshitsu, Konoe-cho, Yoshida, Sakyo-ku, Kyoto 606, Japan) V.40- 1944- Volume(issue)/page/year: 52,215,1956 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
250 mg/kg/1W-I
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - cyanosis Related to Chronic Data - death
REFERENCE :
ARZNAD Arzneimittel-Forschung. Drug Research. (Editio Cantor Verlag, Postfach 1255, W-7960 Aulendorf, Fed. Rep. Ger.) V.1- 1951- Volume(issue)/page/year: 8,150,1958 ** TUMORIGENIC DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
232 gm/kg/59W-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Blood - lymphoma, including Hodgkin's disease
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 40,583,1951
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
27740 mg/kg/83W-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Liver - tumors
REFERENCE :
ESKHA5 Eisei Shikenjo Hokoku. Bulletin of the Institute of Hygienic Sciences. (Kokuritsu Eisei Shikenjo Kagaku, 18-1 Bushitsu Johobu, Setagaya-ku, Tokyo 158, Japan) V.1- 1886- Volume(issue)/page/year: (87),116,1969 *** REVIEWS *** IARC Cancer Review:Animal Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 12,97,1976 IARC Cancer Review:Human No Adequate Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 12,97,1976 IARC Cancer Review:Group 3 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,56,1987 TOXICOLOGY REVIEW IDJOAS International Dental Journal. (A. Sijthoff, 37 Wagenstr, The Hague, Netherlands) V.1- 1950- Volume(issue)/page/year: 23,328,1973

MSDS 展开↓

  Material Safety Data Sheet

Section 1. Identification of the substance
    Product Name:      N-(4-Ethoxyphenyl)urea    
    Synonyms:

Section 2. Hazards identification
    Harmful by inhalation, in contact with skin, and if swallowed.

Section 3. Composition/information on ingredients.
    Ingredient name:        N-(4-Ethoxyphenyl)urea    
    CAS number:        150-69-6    

Section 4. First aid measures
    Skin contact:        Immediately wash skin with copious amounts of water for at least 15 minutes while removing    
    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.    
    Ingestion:        Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.    

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.
    Store in closed vessels, refrigerated.
    Storage:

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
    Appearance:        Not specified    
    Boiling point:        No data    
    No data
    Melting point:
    Flash point:        No data    
    Density:        No data    
    Molecular formula:        C9H12N2O2    
    Molecular weight:        180.2    

Section 10. Stability and reactivity
    Conditions to avoid: Heat, flames and sparks.
    Materials to avoid: Oxidizing agents.
    Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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:2924299090

概述:
2924299090. 其他环酰胺(包括环氨基甲酸酯)(包括其衍生物以及他们的盐). 增值税率:17.0%. 退税率:13.0%. 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, 包装
摘要/Summary:
2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. 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):无

2.氢键供体数量:2

3.氢键受体数量:2

4.可旋转化学键数量:3

5.互变异构体数量:3

6.拓扑分子极性表面积64.4

7.重原子数量:13

8.表面电荷:0

9.复杂度:165

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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