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3-Cyano-4-(2-fluorophenoxy)benzoic acid structure
3-Cyano-4-(2-fluorophenoxy)benzoic acid structure

3-Cyano-4-(2-fluorophenoxy)benzoic acid

Iupac Name:3-bromo-2-fluoro-4-methoxybenzaldehyde
CAS No.:1155877-70-5
Molecular Weight:233.036
1. Names and Identifiers
1.1 Name
3-Cyano-4-(2-fluorophenoxy)benzoic acid
1.2 Synonyms

3-CYANO-4-(2-FLUORO-PHENOXY)-BENZOIC ACID Benzoic acid, 3-cyano-4-(2-fluorophenoxy)-

1.3 CAS No.
1155877-70-5
1.4 CID
57703737
1.5 Molecular Formula
C8H5CL3N2 (isomer)
1.6 Inchi
InChI=1S/C8H6BrFO2/c1-12-6-3-2-5(4-11)8(10)7(6)9/h2-4H,1H3
1.7 InChkey
JZZFGKYKWIWFGN-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C(=C(C=C1)C=O)F)Br
1.9 Isomers Smiles
COC1=C(C(=C(C=C1)C=O)F)Br
2. Properties
2.1 Boiling Point
454.5±35.0 °C(Predicted)
3. Computational chemical data
  • Molecular Weight:233.036g/mol
  • Molecular Formula:C8H5CL3N2
  • Compound Is Canonicalized:True
  • Exact Mass:231.954
  • Monoisotopic Mass:231.954
  • Complexity:165
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:26.3A^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: AAADcYBwMQAAEAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGwBAAAABrASgmAoyBoAABACI AihSgAACCAAkIAQIiAEGCOgMJjKENRqAMSAkwBEIq5eIzADOIAAAEAAABABAAAAgAAAIAAAAAAAA AA==
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CAS1155877-70-5 Benzaldehyde, 3-bromo-2-fluoro-4-methoxy-
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Benzaldehyde, 3-bromo-2-fluoro-4-methoxy-
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3-Bromo-2-fluoro-4- methoxybenzaldehyde
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