7152-80-9 (硫氰酸(对二甲氨基)苯酯,p-Dimethylaminophenyl Isothiocyanate)

CAS号:
7152-80-9
中文名称:
硫氰酸(对二甲氨基)苯酯
英文名称:
p-Dimethylaminophenyl Isothiocyanate
分子式:
C9H10N2S
分子量:
178.254100322723

硫氰酸(对二甲氨基)苯酯(7152-80-9)名称与标识符

名称

中文别名:
硫氰酸(对二甲氨基)苯酯;硫氨酸(对二-甲氨基)苯酯;4-二甲基氨基硫氰酸苯酯;
英文别名:
4-(DIMETHYLAMINO)PHENYL THIOCYANATE;4-Dimethylaminophenylthiocyanate;4-dimethylaminothiocyanobenzene;4-thiocyano-n,n-dimethylaniline;defoliant2929rp;dimethylamino-4-thiocyanobenzene;dimethylaminorhodanbenzol;n,n-dimethyl-p-thiocyanato-anilin;p-(dimethylamino)phenylthiocyanate;[4-(dimethylamino)phenyl] thiocyanate;Thiocyanic acid,4-(dimethylamino)phenyl ester;(Dimethylamino)-4-thiocyanobenzene;4-(Dimethylamino)thiocyanobenzene;Thiocyanic acid p-(dimethylamino)phenyl ester;Thiocyanic acid, 4-(dimethylamino)phenyl ester (9CI);Thiocyanic acid, p-(dimethylamino)phenyl ester (8CI);A837229;7152-80-9;4-(Dimethylamino)phenyl thiocyanate #;thiocyanic acid [4-(dimethylamino)phenyl] ester;Aniline,N-dimethyl-p-thiocyanato-;AI3-01416;DTXCID2022252;AMY25171;SMR000460359;DTXSID4042252;N,N-DIMETHYL-4-THIOCYANATOBENZENAMINE;N,N-Dimethyl-4-thiocyanoaniline;MLS000861575;CHEMBL1190455;NSC-24211;P-(DIMETHYLAMINO)THIOCYANATOBENZENE;CCG-49211;Tox21_302191;FT-0656314;p-(Dimethylamino)thiocyanobenzene;DIMETHYLAMINO)THIOCYANOBENZENE, P-(;Caswell No. 359E;RP-2929;NS00126237;UNII-JIU79N2HFW;ANILINE, N,N-DIMETHYL-p-THIOCYANATO-;BRN 2089838;RP 2929;SR-01000638682-1;p-[Dimethylamino]phenylthiocyanate;HMS2792C17;WLN: NCSR DN1&1;p-Dimethylaminophenylthiocyanat;CAS-7152-80-9;p-Thiocyanodimethylaniline;([4-(Dimethylamino)phenyl]sulfanyl)formonitrile;MixCom1_000055;Thiocyanic acid, p-(dimethylamino)phenyl ester;Maybridge1_000033;NSC24211;p-Dimethylaminophenyl thiocyanate;NSC 24211;Thiocyanic acid p-dimethylaminophenyl ester;WCCIEZDFRJREQJ-UHFFFAOYSA-N;EN300-18653;Thiocyanic acid, 4-(dimethylamino)phenyl ester;[[4-(Dimethylamino)phenyl]sulfanyl]formonitrile;JIU79N2HFW;{[4-(dimethylamino)phenyl]sulfanyl}formonitrile;SCHEMBL2624490;NCGC00246709-01;CS-0237708;Aniline, N,N-dimethyl-p-thiocyano-;Defoliant 2929 RP;p-N,N-Dimethylaminothiocyanobenzene;NCGC00257547-01;N,N-dimethyl-4-thiocyanatoaniline;AKOS001115488;4-(Dimethylamino)phenylthiocyanate;(Dimethylamino)rhodanbenzol;4-Thiocyanato-N,N-dimethylaniline;Z87001968;EPA Pesticide Chemical Code 359600;p-N,N-(Dimethylamino)thiocyanobenzene;DIMETHYL-(4-THIOCYANATO-PHENYL)-AMINE;HS-6701;G35754;

标识符

InChIKey:
WCCIEZDFRJREQJ-UHFFFAOYSA-N
Inchi:
1S/C9H10N2S/c1-11(2)8-3-5-9(6-4-8)12-7-10/h3-6H,1-2H3
SMILES:
S(C#N)C1C=CC(=CC=1)N(C)C

硫氰酸(对二甲氨基)苯酯(7152-80-9)物化性质

实验特性

  • PSA : 27.03
  • 折射率 : 1.5300 (estimate)
  • 沸点 : 303.6 ℃ at760mmHg
  • 熔点 : 71-73℃
  • 闪点 : 137.4 ℃
  • 密度 : 1.1355 (rough estimate)

计算特性

  • 精确分子量 : 178.0566
  • 氢键供体数量 : 0
  • 氢键受体数量 : 3
  • 可旋转化学键数量 : 2
  • 同位素质量 : 178.05646950g/mol
  • 重原子数量 : 12
  • 复杂度 : 174
  • 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) : 2.6
  • 拓扑分子极性表面积 : 52.3Ų

硫氰酸(对二甲氨基)苯酯(7152-80-9)生产方法和用途

用途:
用于有机合成中间体。
生产方法:
将N,N-二甲基苯胺和硫氰酸铵溶解于冰乙酸,冷至10-20℃,搅拌下滴加溴和冰乙酸配成的溶液,反应温度保持在20℃以下。加溴后在室温放置10min,倾入水中,即析出浅黄色硫氰酸(对二甲氨基)苯酯固体。收率约65%。

硫氰酸(对二甲氨基)苯酯(7152-80-9)相关文献

  • 1. Alkyl aryl sulphides from the interaction of aryl thiocyanates and alcohols under the influence of triphenylphosphine or of trialkyl phosphites
    William T. Flowers,Geoffrey Holt,Fidelis Omogbai,Constantine P. Poulos J. Chem. Soc. Perkin Trans. 1 1976 2394