3129-90-6 (異硫氰酸,Isothiocyanic acid(6CI,7CI,8CI,9CI))

快速询单

结构式：

異硫氰酸MOL文件

CAS号：

3129-90-6

中文名称：

異硫氰酸

英文名称：

Isothiocyanic acid(6CI,7CI,8CI,9CI)

分子式：

CHNS

分子量：

59.0903384685516

異硫氰酸(3129-90-6)名称与标识符

名称

中文别名：

?硫氰酸;異硫氰酸;

英文别名：

Isothiocyanic acid(6CI,7CI,8CI,9CI);Hydrogen isothiocyanate;isothiocyanic acid;CHEMBL1161685;NCIOpen2_001924;NSC-26210;CHEBI:52221;azanediidosulfidocarbon;AKOS006280176;DTXSID00185205;HNCS;CHEBI:24928;Isothiocyansaeure;Q2823274;Isothiozyansaeure;NSC26210;BDBM50147622;3129-90-6;Isothiocyanic acid [Forbidden];imidosulfidocarbon;Parathiocyanogen;[C(NH)S];

标识符

InChIKey：

GRHBQAYDJPGGLF-UHFFFAOYSA-N

Inchi：

1S/CHNS/c2-1-3/h2H

SMILES：

S=C=N

異硫氰酸(3129-90-6)物化性质

实验特性

PSA : 22.3
折射率 : 1.4640 (estimate)
沸点 : 146°C (rough estimate)
闪点 : °C
密度 : 1.228 (estimate)

计算特性

精确分子量 : 57.9752
氢键供体数量 : 1
氢键受体数量 : 2
可旋转化学键数量 : 0
同位素质量 : 58.983
重原子数量 : 3
复杂度 : 27.8
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） : 1.6
拓扑分子极性表面积 : 55.9A^2

異硫氰酸(3129-90-6)相关文献

1. Hydrogen bonding in some adducts of oxygen bases with acids. Part VI. Infrared and dielectric studies of adducts with isothiocyanic acid
S. Detoni,D. Had?i,R. Smerkolj,J. Hawranek,L. Sobczyk J. Chem. Soc. A 1970 2851
2. Hydrolysis of isothiocyanic acid in strongly acid solutions
T. D. B. Morgan,E. D. Phillips,G. Stedman J. Chem. Soc. A 1969 2318
3. Characterisation of isothiocyanic acid, HNCS, in the solid state: trapped by hydrogen bonding
Stefano Nuzzo,Brendan Twamley,James A. Platts,Robert J. Baker Chem. Commun. 2016 52 13296
4. Model theoretical study of 2 + 2 cycloadditions of dialkoxyethynes with heterocumulenes
Miquel A. Pericàs,Fèlix Serratosa,Eduard Valenti J. Chem. Soc. Perkin Trans. 2 1987 151
5. Thermodynamic properties of sulphur-containing molecules. isothiocyanic and deuteroisothiocyanic acids
H. Mackle,P. A. G. O'Hare Trans. Faraday Soc. 1964 60 666
6. Oxidation of metal thiocyanates by nitric and nitrous acids. Part II. Kinetics
M. N. Hughes,E. D. Phillips,G. Stedman,P. A. E. Whincup J. Chem. Soc. A 1969 1148
7. Dicopper(II) complexes of a 28-membered N8 macrocycle. Evidence for proton transfer from co-ordinated secondary amine to thiocyanate, leading to formation of an lsothiocyanic acid complex
Michael G. B. Drew,Brian P. Murphy,Jane Nelson,S. Martin Nelson J. Chem. Soc. Dalton Trans. 1987 873
8. Enantioselective synthesis of bio-relevant 3,5-diaryl pyrazolines
Olivier Mahé,Isabelle Dez,Vincent Levacher,Jean-Fran?ois Brière Org. Biomol. Chem. 2012 10 3946
9. New data on photochemistry of the interstellar molecule: HNCS. Identification of the S?HCN complex
Justyna Krupa,Iwona Kosendiak,Maria Wierzejewska Phys. Chem. Chem. Phys. 2015 17 22431
10. Pyrolysis of thio- and isothio-cyanates. Part V. The pyrolysis of but-3-enyl and 1-methylprop-2-enyl isothiocyanates
Nestor Barroeta,Rose Mazzali J. Chem. Soc. Perkin Trans. 2 1973 839