MDL | MFCD00010391 |
InChIKey | BCEQKAQCUWUNML-UHFFFAOYSA-N |
Inchi | 1S/C8H6O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H,(H,10,11)(H,12,13) |
SMILES | O([H])C1C([H])=C([H])C(C(=O)O[H])=C([H])C=1C(=O)O[H] |
BRN | 2211981 |
LogP | 0.78860 |
PSA | 94.83000 |
Merck | 4827 |
折射率 | 1.5690 (estimate) |
沸点 | 447.5 ℃ at 760 mmHg |
熔点 | >300°C |
闪点 | 238.6 °C |
颜色与性状 | 白色固体。 |
溶解性 | 易溶于水。 |
密度 | 1.4411 (rough estimate) |
精确分子量 | 182.02200 |
氢键供体数量 | 3 |
氢键受体数量 | 5 |
可旋转化学键数量 | 2 |
同位素质量 | 182.021523 |
重原子数量 | 13 |
复杂度 | 225 |
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) | 1.5 |
互变异构体数量 | 6 |
表面电荷 | 0 |
拓扑分子极性表面积 | 94.8 |
EINECS | 2445 |
海关编码 | 2918290000 |
海关数据 |
中国海关编码:2918290000概述:2918290000 其他含酚基但不含其他含氧基羧酸及其酸酐、酰卤化物、过氧化物和过氧酸及它们的衍生物。监管条件:AB(入境货物通关单,出境货物通关单)。增值税率:17.0%。退税率:9.0%。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 监管条件:
A.入境货物通关单 检验检疫类别:
R.进口食品卫生监督检验 Summary:HS: 2918290000 other carboxylic acids with phenol function but without other oxygen function, their anhydrides, halides, peroxides, peroxyacids and their derivatives Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) VAT:17.0% MFN tariff:6.5% General tariff:30.0% |
1.
599. 4-Hydroxyisophthalic acid
S. E. Hunt,J. Idris Jones,A. S. Lindsey J. Chem. Soc. 1956 3099
2.
543. Some further derivatives of 4-hydroxyisophthalic acid
J. M. Z. Gladych,E. P. Taylor J. Chem. Soc. 1960 2720
3.
589. The thermal rearrangement of alkali-metal salicylates
A. J. Rostron,A. M. Spivey J. Chem. Soc. 1964 3092
4.
974. The amides of 4-hydroxy- and 4-alkoxy-isophthalic acids
J. M. Z. Gladych,A. S. Lindsey,E. P. Taylor J. Chem. Soc. 1957 4834
5.
Metal organic frameworks with uni-, di-, and tri-nuclear Cd(ii) SBU prepared from 1,3-bis(4-pyridyl)propane and different dicarboxylate ligands: syntheses, structures and luminescent properties
Lei Wu,Dongdong Chigan,Luke Yan,Huaxin Chen RSC Adv. 2017 7 5541
6.
Notes
J. D. Swanwick,Ernst D. Bergmann,Dov Katz,J. L. Drummond,G. A. Welch,J. E. Driver,T. F. Lai,R. M. Haines,William A. Waters,A. S. Lindsey,Fred Fairbrother,John F. Nixon,J. F. W. McOmie,M. S. Tute,Albert Wassermann,R. J. Gillespie,A. Grimison,J. H. Ridd,R. F. M. White,A. W. Johnson,T. J. King,J. R. Turner,S. A. Barker,E. J. Bourne,R. M. Pinkard,M. Stacey,D. H. Whiffen J. Chem. Soc. 1958 3214
7.
639. Mechanism of the Kolbe–Schmitt reaction. Part II. Influence of the alkali metal
S. E. Hunt,J. Idris Jones,A. S. Lindsey,D. C. Killoh,H. S. Turner J. Chem. Soc. 1958 3152
8.
280. The structures of the naturally occurring biflavonyls
Wilson Baker,A. C. M. Finch,W. D. Ollis,K. W. Robinson J. Chem. Soc. 1963 1477
9.
LXXXI.—The rearrangement of phenyl benzyl ethers
Wallace Frank Short,Martin Louis Stewart J. Chem. Soc. 1929 553
10.
Notes
L. J. Haynes,J. R. Plimmer,M. P. Lippner,Muriel L. Tomlinson,J. M. Lowenstein,Alwyn G. Davies,R. Feld,J. Kennedy,E. S. Lane,J. L. Willans,J. F. Cavalla,E. A. Braude,R. L. Erskine,Vladimir Petrow,Isobel A. Stuart-Webb,J. G. Hawke,V. R. Stimson,J. M. Z. Gladych,E. P. Taylor,G. D. Meakins,O. R. Rodig,T. A. O'Donnell,R. E. Banks,W. K. R. Musgrave,Adrien Albert,Christian Pedersen,M. Z. Barakat,M. F. Abdel-Wahab,M. M. El-Sadr,J. J. Batten,O. K. Sewell,J. H. Turnbull,W. Wilson,E. A. Evans,Harry Heaney,Frederick G. Mann,Ian T. Millar,T. Stephen,Henry Stephen,Benjamin Staskun,E. W. Abel,S. H. Dandegaonker,W. Gerrard,M. F. Lappert,M. E. McEntee,A. R. Pinder,Herchel Smith,R. E. Thornton J. Chem. Soc. 1956 4665
PubChemId | 87570684 |
Reaxys RN | 2211981 |
Beilstein | 10(3)2193 |
SMILES
OC(=O)C1=CC(C(O)=O)=C(O)C=C1