异丁芬酸

异丁芬酸 基本信息
CAS号 1553-60-2 分子式 C12H16O2
分子量 192.25400 精确质量  192.11500
PSA  37.30000 LogP  2.51220

基本信息 展开↓

CAS号:
1553-60-2
3D弹球模型:
立即前往扯扯看
分子式:
C12H16O2
分子量:
192.25400
中文名称:
异丁芬酸
英文名称:
ibufenac
中文别名:
异丁芬酸;
4-异丁基苯乙酸
英文别名:
ibufenac;
(p-isobutylphenyl)aceticacid;
4-Isobutylphenylacetic acid;
2-[4-(2-methylpropyl)phenyl]acetic acid
精确分子量/精确质量:
192.11500
极性分子表面积/PSA:
37.30000
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:
216-302-2
InChI:
InChI=1/C12H16O2/c1-9(2)7-10-3-5-11(6-4-10)8-12(13)14/h3-6,9H,7-8H2,1-2H3,(H,13,14)/p-1

物化性质展开↓

密度:
1.05g/cm3
熔点:
85-87ºC
沸点:
312.2ºC at 760mmHg
闪点:
209.3ºC
蒸汽压:
0.000229mmHg at 25°C

安全信息展开↓

海关代码:
2916399090

合成路线查看所有的合成路线

  • 15649-02-2

    ethyl 2-[4-(2-methylpropyl)phenyl]acetate

  • ~98%

  • 1553-60-2

    异丁芬酸

  • 58142-20-4

    (4-isobutyl-2-oxo-3-cyclohexen-1-yl)acetic acid

  • ~90%

  • 1553-60-2

    异丁芬酸

  • 60736-79-0

    1-(chloromethyl)-4-(2-methylpropyl)benzene

  • ~77%

  • 1553-60-2

    异丁芬酸

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AI4200000
CHEMICAL NAME :
Acetic acid, (p-isobutylphenyl)-
CAS REGISTRY NUMBER :
1553-60-2
LAST UPDATED :
199801
DATA ITEMS CITED :
6
MOLECULAR FORMULA :
C12-H16-O2
MOLECULAR WEIGHT :
192.28
WISWESSER LINE NOTATION :
QV1R D1Y1&1

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 :
3 gm/kg
TOXIC EFFECTS :
Biochemical - Metabolism (Intermediary) - effect on inflammation or mediation of inflammation
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 8,481,1974
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
860 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 2,22,1968
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1800 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NATUAS Nature. (Nature Subscription Dept., POB 1018, Manasguan, NJ 08736) V.1- 1869- Volume(issue)/page/year: 200,271,1963
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
670 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 8,481,1974
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1130 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
OYYAA2 Oyo Yakuri. Pharmacometrics. (Oyo Yakuri Kenkyukai, CPO Box 180, Sendai 980-91, Japan) V.1- 1967- Volume(issue)/page/year: 2,22,1968 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
29120 mg/kg/26W-I
TOXIC EFFECTS :
Gastrointestinal - other changes
REFERENCE :
NATUAS Nature. (Nature Subscription Dept., POB 1018, Manasguan, NJ 08736) V.1- 1869- Volume(issue)/page/year: 200,271,1963

海关数据查看详细

中国海关编码:2916399090

概述:
2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 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, 丙烯酸、丙烯酸盐或酯应报明包装
摘要/Summary:
2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none 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:1

3.氢键受体数量:2

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:37.3

7.重原子数量:14

8.表面电荷:0

9.复杂度:179

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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    ethyl 2-[4-(2-methylpropyl)phenyl]acetate

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