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5-Fluoro-1,2-benzothiazol-3-one structure
5-Fluoro-1,2-benzothiazol-3-one structure

5-Fluoro-1,2-benzothiazol-3-one

Iupac Name:trisodium;phosphate;dodecahydrate
CAS No.: 10101-89-0
Molecular Weight:163.940671
Modify Date.: 2022-04-19 16:31
1. Names and Identifiers
1.1 Name
5-Fluoro-1,2-benzothiazol-3-one
1.2 Synonyms

1,2-Benzisothiazol[5-fluoro-3(2H)-ones] 1,2-Benzisothiazol-3(2H)-one, 5-fluoro- 5-Fluoro-1,2-benzisothiazol-3(2H)-one 5-fluoro-1,2-benzothiazol-3(2h)-one 5-FLUOROBENZO[D]ISOTHIAZOL-3(2H)-ONE 5-fluorobenzo[d]isothiazol-3[2H]-one CTK7C1341

1.3 CAS No.
10101-89-0
1.4 CID
61473
1.5 Molecular Formula
C16H11NO (isomer)
1.6 Inchi
InChI=1S/3Na.H3O4P.12H2O/c;;;1-5(2,3)4;;;;;;;;;;;;/h;;;(H3,1,2,3,4);12*1H2/q3*+1;;;;;;;;;;;;;/p-3
1.7 InChkey
ASTWEMOBIXQPPV-UHFFFAOYSA-K
1.8 Canonical Smiles
O.O.O.O.O.O.O.O.O.O.O.O.[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+]
1.9 Isomers Smiles
O.O.O.O.O.O.O.O.O.O.O.O.[O-]P(=O)([O-])[O-].[Na+].[Na+].[Na+]
2. Properties
3.1 Melting point
75℃
3.1 Refractive index
1.4458
3.1 Precise Quality
380.05000
3.1 PSA
206.82000
3.1 logP
-0.38560
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R35
4.1 Safety Statements
S26;S36/37/39;S45
4.1 Packing Group
III
4.1 Hazard Class
8
4.1 Hazard Declaration
H315-H319-H335
4.1 RIDADR
UN 9148/3262
4.1 Caution Statement
P305 + P351 + P338
4.1 WGK Germany
1
4.1 RTECS
TC9575000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 163.940671g/mol
  • Molecular Formula: C16H11NO
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 380.04950452
  • Monoisotopic Mass: 380.04950452
  • Complexity: 36.8
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 12
  • Hydrogen Bond Acceptor Count: 16
  • Topological Polar Surface Area: 98.2
  • Heavy Atom Count: 20
  • 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: 16
  • CACTVS Substructure Key Fingerprint: AAADceAAPjIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACCAAAAAAAAAAAAAAABAAQAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation