三氟拉嗪

三氟拉嗪 基本信息
CAS号 117-89-5 分子式 C21H24F3N3S
分子量 407.49600 精确质量 　407.16400
PSA 　35.02000 LogP 　4.88640
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目录
基本信息 物化性质 安全信息 合成路线 毒性 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
117-89-5
3D弹球模型：
立即前往扯扯看
分子式：
C21H24F3N3S
分子量：
407.49600
中文名称：
三氟拉嗪
英文名称：
trifluoperazine
中文别名：
三氟拉嗪;
10-[3-(4-甲基哌嗪-1-基丙基]-2-三氟甲基-10H-吩噻嗪;
三氟比拉嗪
英文别名：
trifluoperazine;
Triperazine;
Trifluoperazin;
NOVO-TRIFLUZINETM;
Trifluperazine;
Flurazine;
Trifluoperazina;
Trifluoroperazine;
trifluoroperazine hydrochloride;
trifluoroperazine dihydrochloride;
Stelazine;
Triflurin;
Triftazin;
triphthazine dihydrochloride;
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
精确分子量/精确质量：
407.16400
极性分子表面积/PSA：
35.02000
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。
EINECS：
204-219-4
InChI：
InChI=1/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H

物化性质展开↓

外观与性状：
白色至淡黄色结晶粉末
密度：
1.239g/cm3
沸点：
506ºC at 760mmHg
闪点：
259.8°C
蒸汽压：
2.32E-10mmHg at 25°C

安全信息展开↓

海关代码：
2934300000

合成路线查看所有的合成路线

  • 92-30-8

    2-三氟甲基吩噻嗪

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  • 117-89-5

    三氟拉嗪

  • 109-01-3

    N-甲基哌嗪

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  • 939382-31-7

    939382-31-7

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  • 117-89-5

    三氟拉嗪

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SP1500000
CHEMICAL NAME :
Phenothiazine, 10-(3-(4-methyl-1-piperazinyl)propyl)-2-(trifluoromet hyl)-
CAS REGISTRY NUMBER :
117-89-5
LAST UPDATED :
199512
DATA ITEMS CITED :
24
MOLECULAR FORMULA :
C21-H24-F3-N3-S
MOLECULAR WEIGHT :
407.54
WISWESSER LINE NOTATION :
T C666 BN ISJ EXFFF B3- AT6N DNTJ D1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1350 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
120 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
29 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
50 mg/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1 gm/kg
SEX/DURATION :
female 6-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Specific Developmental Abnormalities - craniofacial (including nose and tongue)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
8160 ug/kg
SEX/DURATION :
female 51 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
20 mg/kg
SEX/DURATION :
female 3 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
76 ug/kg
SEX/DURATION :
male 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Paternal Effects - other effects on male Endocrine - differential effect of sex or castration on observed toxicity
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
8250 ug/kg
SEX/DURATION :
female 25 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1035 mg/kg
SEX/DURATION :
female 6-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
518 mg/kg
SEX/DURATION :
female 6-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
400 mg/kg
SEX/DURATION :
female 6-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
4 mg/kg
SEX/DURATION :
female 6-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
1 mg/kg
SEX/DURATION :
female 3 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
120 mg/kg
SEX/DURATION :
female 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
8 mg/kg
SEX/DURATION :
female 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
144 mg/kg
SEX/DURATION :
female 8-16 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death Reproductive - Specific Developmental Abnormalities - other developmental abnormalities
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
36 mg/kg
SEX/DURATION :
female 8-16 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

MUTATION DATA

TYPE OF TEST :
Host-mediated assay
TEST SYSTEM :
Rodent - mouse Bacteria - Salmonella typhimurium
DOSE/DURATION :
144 mg/kg
REFERENCE :
INJHA9 Indian Journal of Heredity. (Genetic Assoc. of India, Indian Veterinary Research Institute, Izatnagar, India) V.1- 1969- Volume(issue)/page/year: 12,21,1980 *** REVIEWS *** TOXICOLOGY REVIEW JMSCA9 Journal of Mental Science. (London, UK) V.4-108, 1857-1962. For publisher information, see BJPYAJ. Volume(issue)/page/year: 106,755,1960 TOXICOLOGY REVIEW IDPYAK Industrial Pharmacology. (Mount Kisco, NY) V.1-3, 1974-79. Discontinued. Volume(issue)/page/year: 1,203,1974 TOXICOLOGY REVIEW ARVPAX Annual Review of Pharmacology. (Palo Alto, CA) V.1-15, 1961-75. For publisher information, see ARPTDI. Volume(issue)/page/year: 5,447,1965

海关数据查看详细

中国海关编码：2934300000

概述：
2934300000. 含一个吩噻嗪环系的化合物(吩噻嗪环系不论是否氢化,化合物未经进一步稠合的 ). 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:20.0%
申报要素：
品名, 成分含量, 用途
摘要/Summary：
2934300000. other compounds containing in the structure a phenothiazine ring-system (whether or not hydrogenated), not further fused. VAT:17.0%. Tax rebate rate:13.0%. . 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：108.15

2、 摩尔体积（cm3/mol）：328.7

3、 等张比容（90.2K）：828.8

4、 表面张力（dyne/cm）：40.3

5、 极化率（10-24cm3）：42.87

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:0

3.氢键受体数量:7

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35

7.重原子数量:28

8.表面电荷:0

9.复杂度:510

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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