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Home> Encyclopedia >   /  Pharmaceutical Intermediates
1160182-44-4 structure

YDFPHBYVAKDDEF-UHFFFAOYSA-N

Iupac Name:4-bromo-3-(1,3-dioxolan-2-yl)phenol
CAS No.:1160182-44-4
Molecular Weight:245.072
Molecular Formula:C9H9BrO3 (isomer)
1. Names and Identifiers
1.1 Synonyms

1160182-44-4 4-bromo-3-(1,3-dioxolan-2-yl)phenol 4-bromo-3-[1, 3]dioxolan-2-yl-phenol 4-bromo-3-[1,3]-dioxolan-2-yl-phenol 4-bromo-3-[1,3]dioxolan-2-yl-phenol AK316789 AKOS027324073 DA-47703 FT-0753257 MFCD28399991 SCHEMBL2526143 ZINC145842790

1.2 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
1.3 InChkey
YDFPHBYVAKDDEF-UHFFFAOYSA-N
1.4 Canonical Smiles
C1COC(O1)C2=C(C=CC(=C2)O)Br
1.5 Isomers Smiles
C1COC(O1)C2=C(C=CC(=C2)O)Br
2. 3D Conformer
3. Computational chemical data
  • Molecular Weight:245.072g/mol
  • Molecular Formula:C9H9BrO3
  • 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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