密度 | 1.065 g/mL at 25?C(lit.) |
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沸点 | 167-168?C23 mm Hg(lit.) |
熔点 | 39-41?C(lit.) |
分子式 | C10H12O2 |
分子量 | 164.20100 |
闪点 | 113?C |
精确质量 | 164.08400 |
PSA | 37.30000 |
LogP | 1.94980 |
外观性状 | 白色至淡黄色结晶粉末 |
蒸汽压 | 0.00305mmHg at 25°C |
折射率 | 1.5155 (estimate) |
分子结构 |
1、摩尔折射率:46.59 2、摩尔体积(cm3/mol):150.2 3、等张比容(90.2K):382.6 4、表面张力(dyne/cm):42 5、介电常数:无可用的 6、极化率(10-24cm3):18.47 7、单一同位素质量:164.08373 Da 8、标称质量:164 Da 9、平均质量:164.2011 Da |
计算化学 |
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:3 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:12 8.表面电荷:0 9.复杂度:148 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:1 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 |
更多 |
1. 性状:白色或浅黄色固体 2. 密度(g/mL,25℃):1.065 3. 相对蒸汽密度(g/mL,空气=1):未确定 4. 熔点(?C):39-41 5. 沸点(?C,常压):未确定 6. 沸点(?C,3mmHg):167-168 7. 折射率(n20/D):未确定 8. 闪点(?C):113 9. 比旋光度(?):未确定 10. 自燃点或引燃温度(?C):未确定 11. 蒸气压(mmHg,25?C):未确定 12. 饱和蒸气压(kPa,25?C):未确定 13. 燃烧热(KJ/mol):未确定 14. 临界温度(?C):未确定 15. 临界压力(KPa):未确定 16. 油水(辛醇/水)分配系数的对数值:未确定 17. 爆炸上限(%,V/V):未确定 18. 爆炸下限(%,V/V):未确定 19. 溶解性:未确定 |
符号 |
GHS07 |
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信号词 |
Warning |
危害声明 |
H315-H319-H335 |
警示性声明 |
P261-P305 + P351 + P338 |
个人防护装备 |
dust mask type N95 (US);Eyeshields;Gloves |
危害码 (欧洲) |
Xi: Irritant; |
风险声明 (欧洲) |
R36/37/38 |
安全声明 (欧洲) |
26-36 |
危险品运输编码 | NONH for all modes of transport |
WGK德国 | 3 |
Estimation of the number of enantioselective sites of bovine serum albumin using frontal chromatography. Chirality 5(7) , 513-5, (1993)
On a column with bovine serum albumin (BSA) immobilized covalently to silica, the adsorption isotherms of the enantiomers of mandelic acid, tryptophan, 2-phenylbutyric acid, and N-benzoylalanine are m…
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Induction of histone acetylation and growth regulation in eryrthroleukemia cells by 4-phenylbutyrate and structural analogs. Anticancer Res. 19(3A) , 1971-6, (1999)
The objective of this investigation was to study the relationship between histone acetylation and growth inhibition by 4-phenylbutyrate and structural analogs. Inhibition of growth of DS19 mouse eryth…
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Chiral carboxylic acids and their effects on melting-point behaviour in co-crystals with isonicotinamide. Acta Crystallogr. B 64(Pt 6) , 780-90, (2008)
The crystal structures of co-crystals of two systems of chiral carboxylic acids, optically active and racemic 2-phenylpropionic acid and 2-phenylbutyric acid, with isonicotinamide are reported to inve…
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2-Benzylpropionic acid |
2-Methyl-3-phenylpropanoic acid |
MFCD00192301 |