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4-Bromo-2-(difluoromethyl)benzoic acid structure
4-Bromo-2-(difluoromethyl)benzoic acid structure

4-Bromo-2-(difluoromethyl)benzoic acid

Iupac Name:4-bromo-2-(difluoromethyl)benzoic acid
CAS No.:1361938-40-0
Molecular Weight:251.02
1. Names and Identifiers
1.1 Name
4-Bromo-2-(difluoromethyl)benzoic acid
1.2 CAS No.
1361938-40-0
1.3 CID
22101460
1.4 Molecular Formula
C8H5BrF2O2 (isomer)
1.5 Inchi
InChI=1S/C8H5BrF2O2/c9-4-1-2-5(8(12)13)6(3-4)7(10)11/h1-3,7H,(H,12,13)
1.6 InChkey
SHQGHBBEFOYKHF-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC(=C(C=C1Br)C(F)F)C(=O)O
1.8 Isomers Smiles
C1=CC(=C(C=C1Br)C(F)F)C(=O)O
2. Computational chemical data
  • Molecular Weight:251.02g/mol
  • Molecular Formula:C8H5BrF2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.8
  • Exact Mass:249.94410
  • Monoisotopic Mass:249.94410
  • Complexity:199
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:13
  • 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