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4-Bromo-2-(4-bromophenoxy)-6-methoxybenzoic acid structure
4-Bromo-2-(4-bromophenoxy)-6-methoxybenzoic acid structure

4-Bromo-2-(4-bromophenoxy)-6-methoxybenzoic acid

Iupac Name:[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CAS No.: 1859053-21-6
Molecular Weight:555.665
Modify Date.: 2022-02-13 02:57
1. Names and Identifiers
1.1 Name
4-Bromo-2-(4-bromophenoxy)-6-methoxybenzoic acid
1.2 CAS No.
1859053-21-6
1.3 CID
121490161
1.4 Molecular Formula
C6H8ClN3O (isomer)
1.5 Inchi
InChI=1S/C19H18FN3O.C10H16O4S/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1
1.6 InChkey
INBJJAFXHQQSRW-STOWLHSFSA-N
1.7 Canonical Smiles
CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C.CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2
1.8 Isomers Smiles
CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C.CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2
2. Properties
3.1 Boiling point
522.4±50.0 °C at 760 mmHg (Predicted)
3.1 Flash Point
116.4±30.1 °C (Predicted)
3. Computational chemical data
  • Molecular Weight: 555.665g/mol
  • Molecular Formula: C6H8ClN3O
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 555.22032053
  • Monoisotopic Mass: 555.22032053
  • Complexity: 869
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 7
  • Topological Polar Surface Area: 137
  • Heavy Atom Count: 39
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
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