2-乙酰苯甲酸 | 577-56-0
中文名称:
2-乙酰苯甲酸
英文名称:
2-Acetylbenzoic acid
CAS No.:
577-56-0
分子式:
C9 H8 O3
分子量:
164.1580
名称和标识符
MDL
MFCD00002475
InChIKey
QDAWXRKTSATEOP-UHFFFAOYSA-N
Inchi
1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)
SMILES
O=C(C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1C(=O)O[H]
BRN
1210557
别名信息
- 中文别名 -
2-乙酰苯甲酸
2-乙酰基苯甲酸
2-Acetylbenzoic Acid 2-乙酰苯甲酸
2'-苯乙酮羧酸
2-乙酰苯羧酸
苯乙酮-2-羧酸
邻乙酰苯甲酸
邻乙酰基苯甲酸
苯乙酮-2'-羧酸
- 英文别名 -
2-Acetylbenzoic acid
3-Hydroxy-3-methylphthalide
Acetophenone-2-carboxylic acid~3-Hydroxy-3-methylphthalide
o-Acetylbenzoic Acid
1-carboxy-2-methylcarbonylbenzene
2'-Acetophenonecarboxylic Acid
Acetophenone-2-carboxylic acid
acetylbenzoic acid
Benzoic acid,2-acetyl
Acetophenone-2'-carboxylic acid
[
""
]
Benzoic acid, 2-acetyl-
2-Acetylbenzoicacid
2-AcetYl-Benzoic Acid
Benzoic acid, acetyl-
QDAWXRKTSATEOP-UHFFFAOYSA-N
Methyl Phenyl Ketone-O-Carboxylic Acid
o-acetyl-benzoic acid
2- acetylbenzoic acid
2-acetyl benzoic acid
2'-carboxyacetophenone
NSC-407680
EN300-25493
CS-0017379
AC-24657
SCHEMBL286653
SY010556
NS00033780
MFCD00002475
577-56-0
DTXSID00206404
AI3-22133
FT-0610972
2-Acetylbenzoic acid, 99%
o-Acetylbenzoic acid
FS-2418
A8221
Q-101990
EINECS 209-413-2
Z57158791
CHEMBL3629240
AKOS000266853
A1075
CK2176
2-(1'-oxoethyl)benzoic acid
BDBM50129079
NSC 407680
NSC407680
物化性质
实验特性
LogP
1.58740
PSA
54.37000
折射率
1.5380 (estimate)
水溶性
Soluble in Dichloromethane and Ethyl Acetate. Slightly soluble in water.
沸点
251.61°C (rough estimate)
熔点
115-117 °C (lit.)
闪点
174.448°C
FEMA
3249
颜色与性状
Powder
溶解性
溶于乙醇和热水,微溶于水。
密度
1.2132 (rough estimate)
计算特性
精确分子量
164.04700
氢键供体数量
1
氢键受体数量
3
可旋转化学键数量
2
同位素质量
164.047344
重原子数量
12
复杂度
198
同位素原子数量
0
确定原子立构中心数量
0
不确定原子立构中心数量
0
确定化学键立构中心数量
0
不确定化学键立构中心数量
0
共价键单元数量
1
疏水参数计算参考值(XlogP)
0.8
互变异构体数量
2
表面电荷
0
拓扑分子极性表面积
54.4
海关数据
海关编码
29183000
海关数据
中国海关编码:
2918300090
概述:
2918300090 其他含醛基或酮基不含其他含氧基羧酸(包括酸酐、酰卤化物、过氧化物和过氧酸及该税号的衍生物). 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
Summary:
2918300090 other carboxylic acids with aldehyde or ketone function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%
生产方法和用途
用途
1.与氨基酸经缩合反应用于成环作用。经环合作用合成稠环化合物。经还原性胺化作用制备异二氢吲哚衍生物。与氨基酸缩合反应合成二环恶唑烷酮。
相关文献
1.
Diverse privileged N-polycyclic skeletons accessed from a metal-free cascade cyclization reaction
Wenzhong Li,Yu Wang,Huijing Qi,Ran Shi,Jiazhu Li,Si Chen,Xin-Ming Xu,Wei-Li Wang Org. Biomol. Chem. 2021 19 8086
2.
Reactions of 3-acetyltropolone methyl ethers with guanidine and amidines
Zhong-Tian Jin,Kimiaki Imafuku,Hisashi Matsumura J. Chem. Soc. Perkin Trans. 1 1982 1037
3.
754. Interaction between carbonyl groups and biologically essential substituents. Part VI. A study of intramolecular carbonyl–amide interaction in a series of optically active 3-oxoacylamides
F. Bergel,Margaret A. Peutherer J. Chem. Soc. 1964 3973
4.
Solvent effects on circular dichroism induced in aroylarenecarboxylic acids by optically active amines
Niichiro Tokura,Toshikazu Nagai,Shunsuke Takenaka,Takumi Oshima J. Chem. Soc. Perkin Trans. 2 1974 337
5.
Pd/C-catalyzed dehydrogenation of 2-cinnamoylbenzoic acids to 3-benzylidene-3H-isochroman-1,4-diones
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A relaxation study of the isomerisation of 2,2,3-trimethyl-levulinic acid
Ronald P. Bell,Brian G. Cox J. Chem. Soc. Perkin Trans. 2 1975 1349
7.
Controlled release of perfumery alcohols by alkaline hydrolysis of 2-formyl- and 2-acetylbenzoates and their corresponding phthalides
Paul Enggist,Sabine Rochat,Andreas Herrmann J. Chem. Soc. Perkin Trans. 2 2001 438
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Ligand-controlled product selectivity in palladium-catalyzed domino post-Ugi construction of (spiro)polyheterocycles
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参考资料
Reaxys RN
1210557
Beilstein
1210557
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