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Home> Encyclopedia >   /  Pharmaceutical  /  Organic Intermediates  /  Pharmaceutical Intermediates
4-Bromo-2-(4-bromophenoxy)-6-methoxybenzoic acid structure
3D Mol Similar
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
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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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1. Names and Identifiers
1.1 Name
1.2 CAS No.
1.3 CID
1.4 Molecular Formula
1.5 Inchi
1.6 InChkey
1.7 Canonical Smiles
1.8 Isomers Smiles
2. Properties
3.1 Boiling point
3.1 Flash Point
3.Computational chemical data
4.Recommended Suppliers
 
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