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6,7-dichloro-4-thiocyanato-benzothiazol-2-ylamine structure
6,7-dichloro-4-thiocyanato-benzothiazol-2-ylamine structure

6,7-dichloro-4-thiocyanato-benzothiazol-2-ylamine

Iupac Name:5-amino-1H-pyrazole-4-carbonitrile
CAS No.:16617-46-2
Molecular Weight:108.10100
1. Names and Identifiers
1.1 Name
6,7-dichloro-4-thiocyanato-benzothiazol-2-ylamine
1.2 Synonyms

(2-amino-6,7-dichloro-1,3-benzothiazol-4-yl) thiocyanate 2-amino-6,7-dichloro-4-thiocyanatobenzothiazole 6,7-dichloro-4-thiocyanato-benzothiazol-2-ylamine SGUROPONBUWEJZ-UHFFFAOYSA-N

1.3 CAS No.
16617-46-2
1.4 CID
85515
1.5 Molecular Formula
C11H18O2S (isomer)
1.6 Inchi
InChI=1S/C4H4N4/c5-1-3-2-7-8-4(3)6/h2H,(H3,6,7,8)
1.7 InChkey
FFNKBQRKZRMYCL-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=NNC(=C1C#N)N
1.9 Isomers Smiles
C1=NNC(=C1C#N)N
2. Properties
3.1 Melting point
172-174°C(lit.)
3.1 Refractive index
1.621
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
108.04400
3.1 PSA
78.49000
3.1 logP
0.44478
3. Safety and Handling
4.1 Risk Statements
R20/21
4.1 Safety Statements
S22-S24/25-S23
4.1 Packing Group
III
4.1 Hazard Class
6.1
4.1 RIDADR
3439
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:108.10100g/mol
  • Molecular Formula:C11H18O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:0.1
  • Exact Mass:108.043596145
  • Monoisotopic Mass:108.043596145
  • Complexity:123
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:78.5
  • Heavy Atom Count:8
  • 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
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