2,2,4-三甲基-1,2-二氢喹啉

2,2,4-三甲基-1,2-二氢喹啉 基本信息
CAS号 147-47-7 分子式 C12H15N
分子量 173.25400 精确质量 　173.12000
PSA 　12.03000 LogP 　3.43200
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目录
基本信息 物化性质 安全信息 合成路线 化学图谱 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
147-47-7
3D弹球模型：
立即前往扯扯看
分子式：
C12H15N
分子量：
173.25400
中文名称：
2,2,4-三甲基-1,2-二氢喹啉
英文名称：
1,2-Dihydro-2,2,4-trimethylquinoline
中文别名：
2,2,4-三甲基-1,2-二氢喹啉;
1,2-二氢化-2,2,4-三甲基喹啉;
防老剂RD单体
英文别名：
1,2-Dihydro-2,2,4-trimethylquinoline;
1,2-hydro-2,2,4-trimethylquinoline;
Quinoline,1,2-dihydro;
2,2,4-Trimethyl-1,2-dihydroquinone;
Trimethyl dihydroquinoline;
2,2,4-trimethyl-1H-quinoline;
2,2,4-trimethyl-[2H]-dihydroquinoline;
2,2,4-Trimethyl-1,2-dihydroquinoline;
2,2,4-trimethyl-quinoline;
2,2,4-TRIMETHYL-1,2,3,4-TETRAHYDRO-QUINOLIN-6-OL;
RALOX TMQ Monomer;
Acetone anil;
TRIMETHYL-1,2-DIHYDROQUINOLINE;
2,2,4-Arimethyl-1H-quinoline
精确分子量/精确质量：
173.12000
极性分子表面积/PSA：
12.03000
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：
205-688-8
InChI：
The Key: ZNRLMGFXSPUZNR-UHFFFAOYSA-N

物化性质展开↓

外观与性状：
棕色粉末或片
密度：
0.951 g/cm3
熔点：
72 - 94ºC
沸点：
>315ºC (Decomposes)
闪点：
115ºC
折射率：
1.58241 (18.2ºC)
蒸汽压：
0.00715mmHg at 25°C

安全信息展开↓

海关代码：
29322980
WGK_Germany：
3
德国有关水污染物质的分类清单
安全说明：
S26-S36

合成路线查看所有的合成路线

  • 74497-02-2

    1-aminobenzene

  • +

  • 67-64-1

    丙酮

  • →

    ~81%

  • 147-47-7

    2,2,4-三甲基-1,2-二氢喹啉

  • 141-79-7

    异丙叉丙酮

  • +

  • 74497-02-2

    1-aminobenzene

  • →

    ~78%

  • 147-47-7

    2,2,4-三甲基-1,2-二氢喹啉

  • 74497-02-2

    1-aminobenzene

  • +

  • 74-99-7

    丙炔

  • →

    ~43%

  • 1124-52-3

    N-phenylpropan-2-imine

  • +

  • 147-47-7

    2,2,4-三甲基-1,2-二氢喹啉

化学图谱

  1. 2,2,4-三甲基-1,2-二氢喹啉红外图谱(IR1)

  2. 2,2,4-三甲基-1,2-二氢喹啉质谱(MS)

  3. 2,2,4-三甲基-1,2-二氢喹啉核磁图(13CNMR)

  4. 2,2,4-三甲基-1,2-二氢喹啉核磁图(1HNMR)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VB4900000
CHEMICAL NAME :
Quinoline, 1,2-dihydro-2,2,4-trimethyl-
CAS REGISTRY NUMBER :
147-47-7
LAST UPDATED :
199710
DATA ITEMS CITED :
14
MOLECULAR FORMULA :
C12-H15-N
MOLECULAR WEIGHT :
173.28
WISWESSER LINE NOTATION :
T66 BM CHJ C1 C1 E1

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 :
2 gm/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity)
REFERENCE :
HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 31(1-3),183,1966
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1450 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity)
REFERENCE :
HYSAAV Hygiene and Sanitation (USSR). English translation of GISAAA. (Springfield, VA) 1964-71. Discontinued. Volume(issue)/page/year: 31(1-3),183,1966
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IPSTB3 International Polymer Science and Technology. (Rapra Technology Ltd., Shawbury, Shrewsbury, Shropshire SY4 4NR, UK) Volume(issue)/page/year: 3,93,1976 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
12 gm/kg/30D-I
TOXIC EFFECTS :
Liver - liver function tests impaired Related to Chronic Data - death
REFERENCE :
GISAAA Gigiena i Sanitariya. For English translation, see HYSAAV. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1- 1936- Volume(issue)/page/year: 31(2),25,1966
TYPE OF TEST :
TCLo - Lowest published toxic concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
12500 ug/m3/4H/21W-I
TOXIC EFFECTS :
Kidney, Ureter, Bladder - other changes in urine composition Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
GTPZAB Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. (V/O Mezhdunarodnaya Kniga, 113095 Moscow, USSR) V.1-36, 1957-1992. For publisher information, see MTPEEI Volume(issue)/page/year: 9(8),32,1965
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
18200 mg/kg/13W-I
TOXIC EFFECTS :
Liver - changes in liver weight Endocrine - changes in thymus weight Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No.206- Volume(issue)/page/year: NTP-TR-456,1997 ** TUMORIGENIC DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
26 gm/kg/2Y-I
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Kidney, Ureter, Bladder - Kidney tumors
REFERENCE :
NTPTR* National Toxicology Program Technical Report Series. (Research Triangle Park, NC 27709) No.206- Volume(issue)/page/year: NTP-TR-456,1997 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - M2990 No. of Facilities: 237 (estimated) No. of Industries: 9 No. of Occupations: 9 No. of Employees: 2135 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - M2990 No. of Facilities: 190 (estimated) No. of Industries: 2 No. of Occupations: 8 No. of Employees: 8109 (estimated) No. of Female Employees: 1529 (estimated)

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：55.40

2、  摩尔体积（cm3/mol）：181.9

3、  等张比容（90.2K）：421.1

4、  表面张力（dyne/cm）：28.6

5、  极化率（10-24cm3）：21.96

计算化学数据

1.疏水参数计算参考值（XlogP）:2.8

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:0

5.互变异构体数量:无

6.拓扑分子极性表面积12

7.重原子数量:13

8.表面电荷:0

9.复杂度:227

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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