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[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl] acetate structure
[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl] acetate structure

[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl] acetate

Iupac Name:[6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride
CAS No.:2150-48-3
Molecular Weight:358.91
1. Names and Identifiers
1.1 Name
[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl] acetate
1.2 Synonyms

1(2H)-Phthalazinone,4-(acetyloxy)-2-[(4-bromo-2-fluorophenyl)methyl]

1.3 CAS No.
2150-48-3
1.4 CID
16524
1.5 Molecular Formula
C14H14CLN5S (isomer)
1.6 Inchi
InChI=1S/C21H27N2O.ClH/c1-5-22(6-2)18-11-9-16-13-17-10-12-19(23(7-3)8-4)15-21(17)24-20(16)14-18;/h9-15H,5-8H2,1-4H3;1H/q+1;/p-1
1.7 InChkey
CXZRDVVUVDYSCQ-UHFFFAOYSA-M
1.8 Canonical Smiles
CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2.[Cl-]
1.9 Isomers Smiles
CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2.[Cl-]
2. 3D Conformer
3. Properties
3.1 Melting Point
174-176 ºC
3.2 Boiling Point
326.7±37.0 °C(Predicted)
4. Safety and Handling
4.1 Risk Statements
R68
4.2 Safety Statements
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl−, NOx, and NH3.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight:358.91g/mol
  • Molecular Formula:C14H14CLN5S
  • Compound Is Canonicalized:True
  • Exact Mass:358.181
  • Monoisotopic Mass:358.181
  • Complexity:530
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:15.5A^2
  • Heavy Atom Count:25
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB7IAAEAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHgAAAAAADAzBmAQyxoMABACg AyRiRACCCAAhIgAIiAAebJgMJiLEsZuGOCjmwBnI6AeQ0CMOCAAAAgAIAAAQAAAEABAAAAAAAAAA AA==
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