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Benzo[b]thiophene-2-carboxylicacid, 6-(trifluoromethyl)- structure
Benzo[b]thiophene-2-carboxylicacid, 6-(trifluoromethyl)- structure

Benzo[b]thiophene-2-carboxylicacid, 6-(trifluoromethyl)-

Iupac Name:4-bromo-3-(1,3-dioxolan-2-yl)phenol
CAS No.:1160182-44-4
Molecular Weight:245.072
1. Names and Identifiers
1.1 Name
Benzo[b]thiophene-2-carboxylicacid, 6-(trifluoromethyl)-
1.2 Synonyms

6-(TRIFLUOROMETHYL)-1-BENZOTHIOPHENE-2-CARBOXYLIC ACID 6-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid, 2-Carboxy-6-(trifluoromethyl)benzo[b]thiophene 6-TRIFLUOROMETHYL-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID Benzo[b]thiophene-2-carboxylic acid, 6-(trifluoromethyl)-

1.3 CAS No.
1160182-44-4
1.4 CID
57968707
1.5 Molecular Formula
C9H8CLFO2 (isomer)
1.6 Inchi
InChI=1S/C9H9BrO3/c10-8-2-1-6(11)5-7(8)9-12-3-4-13-9/h1-2,5,9,11H,3-4H2
1.7 InChkey
YDFPHBYVAKDDEF-UHFFFAOYSA-N
1.8 Canonical Smiles
C1COC(O1)C2=C(C=CC(=C2)O)Br
1.9 Isomers Smiles
C1COC(O1)C2=C(C=CC(=C2)O)Br
2. 3D Conformer
3. Properties
3.1 Density
1.564
4. Computational chemical data
  • Molecular Weight:245.072g/mol
  • Molecular Formula:C9H8CLFO2
  • Compound Is Canonicalized:True
  • Exact Mass:243.974
  • Monoisotopic Mass:243.974
  • Complexity:170
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:38.7A^2
  • 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
  • CACTVS Substructure Key Fingerprint: AAADccBwMAAAEAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAAABAAAAGgBACAABrASwmAMwDoAABgCA AiBCAAACAAAgIAQIiAAGCKgZJiKCMRqicAAkwBEOuhfAwDAOABABAAAAgAAAIAIAAAEAAAAAAAAA AA==
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