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Home> Encyclopedia > Hot Product Listed 2   > 2(3H)-Benzothiazolethione,6-fluoro-
79559-97-0 structure

2(3H)-Benzothiazolethione,6-fluoro-

CAS No.:79559-97-0
Molecular Weight:306.22958
Molecular Formula:C15H12N2O2 (isomer)
Names and Identifiers
Synonyms

2(3h)-benzothiazolethione, 6-fluoro- 6-fluoranyl-3h-1,3-benzothiazole-2-thione 6-Fluoro-2(3H)-benzothiazolethione 6-Fluoro-2-mercaptobenzothiazole 6-fluorobenzo[d]thiazole-2-thiol 6-fluoro-benzothiazole-2-thiol A839832 AKOS006230599 DB-029293 DTXSID10372008 HE039763 HE237988 mfcd00665747 MOLPORT-001-773-639 MOLPORT-004-750-989 PC3267 PS-6527 SC-33547 SCHEMBL1304466 ST24029770 TC-145552 V7818 XDZVUKOOUHIRKY-UHFFFAOYSA-N ZINC4243136

Inchi
InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
InChkey
VGKDLMBJGBXTGI-SJCJKPOMSA-N
Canonical Smiles
CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
Isomers Smiles
CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl
Properties
Density
1.348
Melting Point
246-249℃
HS Code
2921300090
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S22;S24/25
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:306.22958g/mol
  • Molecular Formula:C15H12N2O2
  • Exact Mass:305.073805
  • Monoisotopic Mass:305.073805
  • Complexity:322
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:2
  • 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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