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methyl 2,2-dibromo-2-dimethoxyphosphorylacetate structure
methyl 2,2-dibromo-2-dimethoxyphosphorylacetate structure

methyl 2,2-dibromo-2-dimethoxyphosphorylacetate

Iupac Name:1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
hydrate hydrochloride
CAS No.:86393-32-0
Molecular Weight:385.817743
1. Names and Identifiers
1.1 Name
methyl 2,2-dibromo-2-dimethoxyphosphorylacetate
1.2 CAS No.
86393-32-0
1.3 CID
62998
1.4 Molecular Formula
C19H25O4P (isomer)
1.5 Inchi
InChI=1S/C17H18FN3O3.ClH.H2O/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24;;/h7-10,19H,1-6H2,(H,23,24);1H;1H2
1.6 InChkey
ARPUHYJMCVWYCZ-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.O.Cl
1.8 Isomers Smiles
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O.O.Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
318-320 oC
3.2 Vapour
2.85X10-13 mm Hg at 25 deg C (est)
4. Safety and Handling
4.1 HazardClass
IRRITANT
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:385.817743g/mol
  • Molecular Formula:C19H25O4P
  • Exact Mass:385.120462
  • Monoisotopic Mass:385.120462
  • Complexity:571
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:73.9
  • Heavy Atom Count:26
  • 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:3
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