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Home> Encyclopedia >   /  Animal Pharmaceuticals  /  Pharmaceutical Intermediates  /  Pharmaceutical  /  Others  /  Organic Intermediate
Propanoic acid, 3-(propyldithio)- structure
Propanoic acid, 3-(propyldithio)- structure

Propanoic acid, 3-(propyldithio)-

Iupac Name:6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole
CAS No.:68786-66-3
Molecular Weight:359.649
1. Names and Identifiers
1.1 Name
Propanoic acid, 3-(propyldithio)-
1.2 Synonyms

112401-23-7 3-(Propyldisulfanyl)propanoic acid ACMC-20mg6r CTK0G1520 DTXSID40727643 Propanoic acid, 3-(propyldithio)-

1.3 CAS No.
68786-66-3
1.4 CID
50248
1.5 Molecular Formula
C19H16CL2N2O (isomer)
1.6 Inchi
InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
1.7 InChkey
NQPDXQQQCQDHHW-UHFFFAOYSA-N
1.8 Canonical Smiles
CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
1.9 Isomers Smiles
CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
175 - 176oC
3.2 Refractive Index
1.724
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
26-36
4.3 Transport
HAZARD
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:359.649g/mol
  • Molecular Formula:C19H16CL2N2O
  • Compound Is Canonicalized:True
  • Exact Mass:357.95
  • Monoisotopic Mass:357.95
  • Complexity:365
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:63.2A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzIABGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgYQAAAACA6BliCz1rbJlAig ASRiZACC2i3hN+AJm2A2f5iMbqPFu5uWOCju0BtI6CewUAMAAEBAAwIACCQAgIAGBAAQSAAAAAAA AA==
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