4-(((4-Chlorophenyl)Thio)Methyl)Aniline 4-(((4-氯苯基)硫代)甲基)苯胺

CAS 6969-14-8 MFCD00172478

化学结构图

6969-14-8
SMILES: Nc1ccc(CSc2ccc(Cl)cc2)cc1

化学属性

Mol. FormulaC13H12ClNS
Mol. Weight249.77
Melting Point98-100°

别名和识别编码

Chemical Name4-(((4-Chlorophenyl)Thio)Methyl)Aniline
CAS Number6969-14-8
Alfabeta NameCHLOROPHENYLSULFANYLMETHYLPHENYLAMINE 44[]()--{}
MDL NumberMFCD00172478
Chemical Name Translation4-(((4-氯苯基)硫代)甲基)苯胺
Synonym alpha-(p-Chlorophenylthio)-p-toluidine Benzenamine, 4-(((4-chlorophenyl)thio)methyl)-
Wiswesser Line NotationZR D1SR DG
Beilstein Registry Number2728581
InChIKeyGLWJXRWRWISHMX-UHFFFAOYSA-N
LabNetwork Molecule IDLN00145934
PubChem Substance ID96308
InChIInChI=1S/C13H12ClNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2
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分类

  • {KO} Anilines

安全信息

Warnings IRRITANT
RTECSXU5440000 
TYPE OF TEST            : LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE       : Intravenous
SPECIES OBSERVED        : Rodent - mouse
DOSE/DURATION           : 56 mg/kg
TOXIC EFFECTS :
   Details of toxic effects not reported other than lethal dose value
REFERENCE :
   CSLNX* U.S. Army Armament Research & Development Command, Chemical Systems
   Laboratory, NIOSH Exchange Chemicals.  (Aberdeen Proving Ground, MD 21010)
   Volume(issue)/page/year: NX#08388

药物吸收、分布、代谢与排泄(ADME)

Lipinski's Rule of 5
Y
H-bond Acceptors
0
Rotatable Bonds
3
H-bond Donors
1
LogP
3

系列性分类

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