98-69-1
（4-乙基苯磺酸,4-Ethylbenzenesulfonic acid）
4-乙基苯磺酸
4-Ethylbenzenesulfonic acid
98-69-1
C8H10O3S
186.2282
名称和标识符
| MDL | MFCD00009800 |
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| InChIKey | BRIXOPDYGQCZFO-UHFFFAOYSA-N |
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| Inchi | 1S/C8H10O3S/c1-2-7-3-5-8(6-4-7)12(9,10)11/h3-6H,2H2,1H3,(H,9,10,11) |
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| SMILES | CCC1=CC=C(S(=O)(O)=O)C=C1 |
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别名信息
- 中文别名 -
- 4-乙基苯磺酸
- 对乙基苯磺酸
- 4-乙基苯磺
- 四乙基苯磺酸
- 英文别名 -
- 4-Ethylbenzenesulfonic acid
- 4-ethyl-benzenesulfonic acid
- Benzenesulfonic acid,4-ethyl
- Benzenesulfonic acid,ethyl
- ethylbenzene-4-sulphonic acid
- p-Ethylbenzenesulfonic acid
- Phenylethane-p-sulfonate
- Benzenesulfonicacid, p-ethyl- (6CI,7CI,8CI)
- 4-Ethylphenylsulfonic acid
- 4-ETHYLBENZENESULFONIC ACID
- DTXCID2026571
- FT-0618402
- E83799
- UNII-XIG6VCJ1KC
- 4-Ethylbenzenesulfonic acid #
- 2-[(5-bromo-2-hydroxy-phenyl)methyl-[2-[(5-bromo-2-hydroxy-phenyl)methyl-(carboxymethyl)amino]ethyl]amino]acetic acid
- 98-69-1
- AS-81433
- AKOS009031461
- W-100069
- SCHEMBL93796
- CAS-98-69-1
- 4-ethylbenzene-1-sulfonic acid
- 4-Ethylbenzenesulfonic'acid
- EINECS 202-693-7
- AMY6095
- MFCD00009800
- CHEBI:176767
- Ethylbenzenesulphonic acid
- XIG6VCJ1KC
- A845895
- Benzenesulfonic acid, 4-ethyl-
- Q27293854
- CHEMBL3188767
- 57352-34-8
- EINECS 260-690-6
- Tox21_112365
- Benzenesulfonic acid, p-ethyl-
- ETHYLBENZENESULFONIC ACID
- NS00040539
- CS-0069969
- p-Ethylbenzenesulphonic acid
- NCGC00166239-01
- 4-Ethylbenzenesulfonicacid
- 4-Ethylbenzenesulfonic acid, technical grade, 95%
- HSDB 5320
- 4-ethylbenzenesulonic acid
- DTXSID4046571
- 4-ethylphenylsulfonic acid
- DB-057742
物化性质
实验特性
| LogP | 2.57650 |
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| PSA | 62.75000 |
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| 折射率 | n20/D 1.5331(lit.) |
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| 沸点 | °Cat760mmHg |
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| 闪点 | 华氏：235.4 °F
摄氏：113 °C
|
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| 颜色与性状 | 无色或浅黄色针状结晶 |
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| 稳定性 | Stability Combustible. Incompatible with strong oxidizing agents, strong bases. |
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| 溶解性 | 溶于水、乙醇和苯 |
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| 密度 | 1.229 g/mL at 25 °C(lit.) |
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计算特性
| 精确分子量 | 186.03500 |
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| 氢键供体数量 | 1 |
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| 氢键受体数量 | 3 |
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| 可旋转化学键数量 | 2 |
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| 同位素质量 | 186.035065 |
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| 重原子数量 | 12 |
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| 复杂度 | 219 |
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| 同位素原子数量 | 0 |
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| 确定原子立构中心数量 | 0 |
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| 不确定原子立构中心数量 | 0 |
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| 确定化学键立构中心数量 | 0 |
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| 不确定化学键立构中心数量 | 0 |
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| 共价键单元数量 | 1 |
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| 疏水参数计算参考值（XlogP） | 1.5 |
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| 互变异构体数量 | 无 |
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| 表面电荷 | 0 |
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| 拓扑分子极性表面积 | 62.8 |
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海关数据
| 海关编码 | 2904100000 |
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| 海关数据 | 中国海关编码：2904100000概述：2904100000 仅含磺基的衍生物及其盐和乙酯。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0% 申报要素：品名, 成分含量, 用途 Summary：2904100000 derivatives containing only sulpho groups, their salts and ethyl esters。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0% |
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GHS05 
