4-[2-(4-氨基苯基)二氮烯基]苯酚

4-[2-(4-氨基苯基)二氮烯基]苯酚 基本信息
CAS号 103-18-4 分子式 C12H11N3O
分子量 213.23500 精确质量  213.09000
PSA  70.97000 LogP  3.97100

基本信息 展开↓

CAS号:
103-18-4
3D弹球模型:
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分子式:
C12H11N3O
分子量:
213.23500
中文名称:
4-[2-(4-氨基苯基)二氮烯基]苯酚
英文名称:
4-[(4-aminophenyl)hydrazinylidene]cyclohexa-2,5-dien-1-one
中文别名:
4-[2-(4-氨基苯基)二氮烯基]苯酚;
N-Benzyl-4-hydroxyaniline;
p-Benzylaminophenol;
4-(Benzylamino)-phenol;
2-Ethylhexyl acrylate, stabilized with 10-20 ppm MEHQ;
2-Ethylhexyl propenoate;
2-Propenoic acid 2-ethylhexyl ester;
2-Propenoic acid octyl ester;
acrylic acid 2-ethylhexyl ester;
2-ethylhexyl prop-2-enoate;
octyl prop-2-enoate;
(2S)-2-ethylhexyl prop-2-enoate;
(2R)-2-ethylhexyl prop-2-enoate;
2-Ethyl Hexyl Acrylate;
2-ethylexyl acrylate;
2-Ethylhexyl Acrylate Monomer;
Acrylic Acid Octyl Ester Monomer;
Acrylic Acid Octyl Ester;
2-Ethylhexyl acrylate;
Isooctanol, acetate;
Acetic Acid Isooctyl Ester;
Isooctyl acetate;
2-ethyl hexyl acetate;
2-Ethylhexyl acetate;
NOBS;
2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole;
N-(1,3-benzothiazol-2-ylsulfanyl)morpholin-2-amine;
Acelerator NOBS;
2-Benzothiazolyl-N-morpholinosulfide;
Rubber Accelerator NOBS;
Rubber Accele;
2-(4-Morpholinothio)-benzothiazole;
ACCELERATOR DPG(D);
Accelerator DPG;
1,3-Diphenylguanidine;
component of uro-phosphate;
duirexol;
ekagom h;
ekagomh;
esametilentetramina;
formaldehyde-ammonia 6:4;
formi
英文别名:
4-[(4-aminophenyl)hydrazinylidene]cyclohexa-2,5-dien-1-one;
4-amino-4'-hydroxyazobenzene;
4'-HYDROXY-4-AMINOAZOBENZENE;
4'-Hydroxy-4-amino-azobenzol;
Azobenzene,4-amino-4'-hydroxy;
4'-Amino-4-hydroxy-azobenzol;
EINECS 203-085-4
精确分子量/精确质量:
213.09000
极性分子表面积/PSA:
70.97000
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:
203-085-4
InChI:
InChI=1/C12H11N3O/c13-9-1-3-10(4-2-9)14-15-11-5-7-12(16)8-6-11/h1-8,16H,13H2

物化性质展开↓

密度:
1.23g/cm3
沸点:
397.1ºC at 760mmHg
闪点:
193.9ºC
折射率:
1.634
蒸汽压:
0mmHg at 25°C
存储条件/存储方法:
库房通风低温干燥
稳定性相关:

可燃;燃烧产生有毒氮氧化物烟雾

合成路线查看所有的合成路线

  • 14368-49-1

    4-nitrobenzenediazonium

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    4-[2-(4-氨基苯基)二氮烯基]苯酚

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    甲基橙

  • 1227476-15-4

    1,2-diphenyldiazene

  • +

  • 103-18-4

    4-[2-(4-氨基苯基)二氮烯基]苯酚

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    4-羟基-4-硝基偶氮苯

  • 103-18-4

    4-[2-(4-氨基苯基)二氮烯基]苯酚

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SJ6350000
CHEMICAL NAME :
Phenol, p-((p-aminophenyl)azo)-
CAS REGISTRY NUMBER :
103-18-4
LAST UPDATED :
199709
DATA ITEMS CITED :
4
MOLECULAR FORMULA :
C12-H11-N3-O
MOLECULAR WEIGHT :
213.26
WISWESSER LINE NOTATION :
ZR DNUNR DQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1950 mg/kg
TOXIC EFFECTS :
Behavioral - sleep
REFERENCE :
AABIAV Annals of Applied Biology. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1914- Volume(issue)/page/year: 52,33,1963
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Behavioral - sleep
REFERENCE :
AABIAV Annals of Applied Biology. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1914- Volume(issue)/page/year: 52,33,1963 ** TUMORIGENIC DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
28 gm/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Tumorigenic - tumor types after systemic administration not seen spontaneously
REFERENCE :
AABIAV Annals of Applied Biology. (Biochemical Soc. Book Depot, POB 32, Commerce Way, Colchester, Essex CO2 8HP, UK) V.1- 1914- Volume(issue)/page/year: 52,33,1963
毒理学数据:

口服-大鼠LD50: 1950 毫克/公斤; 腹腔-大鼠LD50:300 毫克/公斤

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:61.62

2、  摩尔体积(cm3/mol):172.2

3、  等张比容(90.2K):460.4

4、  表面张力(dyne/cm):51.0

5、  极化率(10-24cm3):24.42

计算化学数据


1.疏水参数计算参考值(XlogP):1.5

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:2

5.互变异构体数量:5

6.拓扑分子极性表面积67.5

7.重原子数量:16

8.表面电荷:0

9.复杂度:331

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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