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8-fluoro-7-methyl-3,4-dihydrobenzo[b]oxepin-5(2H)-one structure
8-fluoro-7-methyl-3,4-dihydrobenzo[b]oxepin-5(2H)-one structure

8-fluoro-7-methyl-3,4-dihydrobenzo[b]oxepin-5(2H)-one

Iupac Name:methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CAS No.:100784-20-1
Molecular Weight:434.808
1. Names and Identifiers
1.1 Name
8-fluoro-7-methyl-3,4-dihydrobenzo[b]oxepin-5(2H)-one
1.2 CAS No.
100784-20-1
1.3 CID
91763
1.4 Molecular Formula
C8H12O4 (isomer)
1.5 Inchi
InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)
1.6 InChkey
FMGZEUWROYGLAY-UHFFFAOYSA-N
1.7 Canonical Smiles
CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
1.8 Isomers Smiles
CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC
2. Properties
3.1 Melting point
175-177℃
3.1 Boiling point
774.0±60.0 °C(Predicted)
3.1 Refractive index
1.663
3.1 Precise Quality
434.04100
3.1 PSA
172.01000
3.1 logP
1.72240
3. Safety and Handling
4.1 Symbol
GHS09
4.1 Signal Word
Warning
4.1 Risk Statements
50/53
4.1 Safety Statements
60-61
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 Hazard Declaration
H400
4.1 RIDADR
UN3077 9/PG 3
4.1 Caution Statement
P273
4.1 WGK Germany
3
4.1 RTECS
UQ6392606
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:434.808g/mol
  • Molecular Formula:C8H12O4
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.3
  • Exact Mass:434.0411457
  • Monoisotopic Mass:434.0411457
  • Complexity:665
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:172
  • Heavy Atom Count:28
  • 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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