3-氯-4-羟基苯甲酸半水合物 | 3964-58-7
中文名称:
3-氯-4-羟基苯甲酸半水合物
英文名称:
3-Chloro-4-hydroxybenzoic acid
CAS No.:
3964-58-7
分子式:
C7 H5 ClO3
分子量:
172.5658
名称和标识符
MDL
MFCD00002549
InChIKey
QGNLHMKIGMZKJX-UHFFFAOYSA-N
Inchi
1S/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
SMILES
ClC1=C(C([H])=C([H])C(C(=O)O[H])=C1[H])O[H]
BRN
2207866
别名信息
- 中文别名 -
3-氯-4-羟基苯甲酸半水合物
3-氯-4-羟基苯甲酸
3-Chloro-4-hydroxybenzoic Acid Hemihydrate 3-氯-4-羟基苯甲酸半水合物
3-氯-4-羟基苯甲酸水合物
4-羟基-3-氯苯甲酸半水化合物
3-氯-4-羟基苯甲酸半,水合
3-氯-4-羟基苯甲酸水合物 半水合物
3-氯-4-羟基苯甲酸 半水合物
- 英文别名 -
3-Chloro-4-hydroxybenzoic acid
3-Chloro-4-hydroxybenzoic acid hemihydrate
4-Hydroxy-3-chlorobenzoic acid
NSC 21186
m-Chloro-p-hydroxybenzoic acid
3-Chloro-4-hydroxybenzoicacid
Benzoic acid, 3-chloro-4-hydroxy-
3-Chloro-4-hydroxybenzoate
QGNLHMKIGMZKJX-UHFFFAOYSA-N
3-chloro-4-hydroxy-benzoic acid
PubChem13038
3-chloro4-hydroxybenzoic acid
3-chloro-4hydroxybenzoic acid
3-chloro-4-hydroxy benzoic acid
STR03495
NSC21186
BCP24557
SBB008420
DTXSID50192747
Z104503564
NCGC00336386-01
SCHEMBL184485
AKOS000120563
3-CHLORO-4-HYDROXYBENZOIC ACID
SY002503
EN300-21598
AC-2672
AB01330439-02
Q27458813
AM806836
CS-0063147
EINECS 223-574-6
UNII-4WF3LNJ6Q5
NS00030636
NSC-21186
3-CHLORO-4-HYDROXYBENZOICACID
MFCD00002549
FT-0615406
InChI=1/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11
4WF3LNJ6Q5
M-CHLORO-P-HYDROXYBENZOIC ACID
O10980
3964-58-7
4-hydroxy-3-chlorobenzoic acid
物化性质
实验特性
LogP
1.74380
PSA
57.53000
折射率
1.4580 (estimate)
沸点
331 ºC
熔点
168.0 to 172.0 deg-C
闪点
154 ºC
颜色与性状
非常略米色 松软的粉末
密度
1.536
计算特性
精确分子量
171.99300
氢键供体数量
2
氢键受体数量
3
可旋转化学键数量
1
同位素质量
171.992722
重原子数量
11
复杂度
160
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)
2
拓扑分子极性表面积
57.5
相关文献
1.
In vitro characterization of 3-chloro-4-hydroxybenzoic acid building block formation in ambigol biosynthesis
I Dewa Made Kresna,Luis Linares-Otoya,Tobias Milzarek,Elke R. Duell,Mahsa Mir Mohseni,Ute Mettal,Gabriele M. K?nig,Tobias A. M. Gulder,Till F. Sch?berle Org. Biomol. Chem. 2021 19 2302
2.
One-pot RAFT and fast polymersomes assembly: a ‘beeline’ from monomers to drug-loaded nanovectors
F. Mastrotto,A. F. Breen,G. Sicilia,S. Murdan,A. D. Johnstone,G. E. Marsh,C. Grainger-Boultby,N. A. Russell,C. Alexander,G. Mantovani Polym. Chem. 2016 7 6714
3.
pH-responsive poly(4-hydroxybenzoyl methacrylates) – design and engineering of intelligent drug delivery nanovectors
Francesca Mastrotto,Stefano Salmaso,Yi Lin Lee,Cameron Alexander,Paolo Caliceti,Giuseppe Mantovani Polym. Chem. 2013 4 4375
4.
Factors influencing efficiencies of TiO2-sensitised photodegradation. Part 1.—Substituted benzoic acids: discrepancies with dark-adsorption parameters
Joseph Cunningham,Ghassan Al-Sayyed J. Chem. Soc. Faraday Trans. 1990 86 3935
5.
Hot off the Press
Robert A. Hill,Andrew Sutherland Nat. Prod. Rep. 2021 38 1053
6.
Hot off the Press
Robert A. Hill,Andrew Sutherland Nat. Prod. Rep. 2021 38 1053
7.
Mesomorphism and chemical constitution. Part III. The effect of halogen substitution on the mesomorphism of the 4-alkoxybenzoic acids
G. W. Gray,Brynmor Jones J. Chem. Soc. 1954 2556
8.
DRIFTS studies on the photosensitized transformation of gallic acid by iron(iii) chloride as a model for HULIS in atmospheric aerosols
Gregory R. Wentworth,Hind A. Al-Abadleh Phys. Chem. Chem. Phys. 2011 13 6507
9.
Organic chemistry
J. Chem. Soc. Abstr. 1902 82 A733
10.
Organic chemistry
J. Chem. Soc. Abstr. 1897 72 A449
参考资料
Reaxys RN
2207866
Beilstein
10,175
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