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Home> Encyclopedia > Hot Product Listed 4   > 4-Amino-3-bromo-5-fluorobenzoicacid
1027512-98-6 structure

4-Amino-3-bromo-5-fluorobenzoicacid

Iupac Name:4-amino-3-bromo-5-fluorobenzoic acid
CAS No.:1027512-98-6
Molecular Weight:234.024
Molecular Formula:C7H5BrFNO2 (isomer)
Names and Identifiers
Synonyms

4-amino-3-bromo-5-fluorobenzoic acid 4CH-012530 AB0065276 AJ-84393 ak134869 AKOS016842554 AX8256689 DS-1981 DTXSID30605360 fch1393388 M-9154 MOLPORT-006-701-408 OR173450 ST2418090 Z3815 ZINC31829462

Inchi
InChI=1S/C7H5BrFNO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)
InChkey
PJVAVLLTKLXTFX-UHFFFAOYSA-N
Canonical Smiles
C1=C(C=C(C(=C1F)N)Br)C(=O)O
Properties
Melting Point
227-229°C
HS Code
2922499990
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

Computational chemical data
  • Molecular Weight:234.024g/mol
  • Molecular Formula:C7H5BrFNO2
  • Compound Is Canonicalized:True
  • Exact Mass:232.949
  • Monoisotopic Mass:232.949
  • Complexity:190
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.3A^2
  • Heavy Atom Count:12
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBiMQAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwBQCAABrAiBmAgwyIBAAgCI AiTSSACCAAAkAAQAiAEATOgIJjKAlZGAcQBkwAEI25eY2SGeCAAAEAAAAAgQAAAgAAAAEAAAAAAA AA==
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