N-[4-(甲基氨基)-3-硝基苯基]二乙醇胺

N-[4-(甲基氨基)-3-硝基苯基]二乙醇胺 基本信息
CAS号 2784-94-3 分子式 C11H17N3O4
分子量 255.27000 精确质量 　255.12200
PSA 　101.55000 LogP 　1.02370
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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：
2784-94-3
3D弹球模型：
立即前往扯扯看
分子式：
C11H17N3O4
分子量：
255.27000
中文名称：
N-[4-(甲基氨基)-3-硝基苯基]二乙醇胺
英文名称：
2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol
中文别名：
N-[4-(甲基氨基)-3-硝基苯基]二乙醇胺;
2,2'-[[4-(甲氨基)-3-硝基苯基]亚氨基]双乙醇
英文别名：
2-[N-(2-hydroxyethyl)-4-(methylamino)-3-nitroanilino]ethanol;
HC Blue 1;
4-bis(2'-hydroxy-ethyl)amino-1-methyl-amino-2-nitro-benzene;
2-methylamino-5-bis(2'-hydroxyethyl)aminonitrobenzene;
HC Blue Number 1;
EINECS 220-495-9;
2,2'-{[4-(methylamino)-3-nitrophenyl]imino}bisethanol;
HC BLUE NO 1;
HC blue no. 1 (purified)
精确分子量/精确质量：
255.12200
极性分子表面积/PSA：
101.55000
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：
220-495-9
InChI：
The Key: MWJSMPQOVHQYTE-UHFFFAOYSA-N

物化性质展开↓

密度：
1.366g/cm3
熔点：
101.5-104ºC
沸点：
505.9ºC at 760mmHg
闪点：
259.7ºC
折射率：
1.661
蒸汽压：
4.69E-11mmHg at 25°C
存储条件/存储方法：
库房通风低温干燥

安全信息展开↓

海关代码：
2922199090

合成路线查看所有的合成路线

  • 29705-38-2

    2,2'-[(4-氟-3-硝基苯基)亚氨基]双乙醇

  • +

  • 74-89-5

    甲胺

  • →

  • 2784-94-3

    N-[4-(甲基氨基)-3-硝基苯基]二乙醇胺

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
KL6900000
CHEMICAL NAME :
Ethanol, 2,2'-((4-(methylamino)-3-nitrophenyl)imino)di-
CAS REGISTRY NUMBER :
2784-94-3
LAST UPDATED :
199701
DATA ITEMS CITED :
32
MOLECULAR FORMULA :
C11-H17-N3-O4
MOLECULAR WEIGHT :
255.31
WISWESSER LINE NOTATION :
WNR BM1 EN2Q2Q

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>1 gm/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
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
35 gm/kg/14D-C
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Nutritional and Gross Metabolic - dehydration Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
28437 mg/kg/13W-C
TOXIC EFFECTS :
Endocrine - other changes
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
84 gm/kg/14D-C
TOXIC EFFECTS :
Kidney, Ureter, Bladder - other changes Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
136 gm/kg/13W-C
TOXIC EFFECTS :
Endocrine - other changes
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
66 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors Liver - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
98280 mg/kg/39W-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
131 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Liver - tumors Endocrine - thyroid tumors
TYPE OF TEST :
Sex chromosome loss and nondisjunction
TYPE OF TEST :
Micronucleus test

MUTATION DATA

TYPE OF TEST :
Unscheduled DNA synthesis
TEST SYSTEM :
Rodent - rabbit Liver
DOSE/DURATION :
50 mg/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 241,145,1990 *** REVIEWS *** IARC Cancer Review:Animal Sufficient 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: 57,129,1993 IARC Cancer Review:Human 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: 57,129,1993 IARC Cancer Review:Group 2B 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: 57,129,1993

海关数据查看详细

中国海关编码：2922199090

概述：
2922199090. 其他氨基醇及其醚，酯和它们的盐（但含一种以上含氧基的除外）. 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, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
摘要/Summary：
2922199090. other amino-alcohols, other than those containing more than one kind of oxygen function, their ethers and esters; 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）:1

2.氢键供体数量:3

3.氢键受体数量:6

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积:102

7.重原子数量:18

8.表面电荷:0

9.复杂度:253

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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