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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Animal Pharmaceuticals  /  Pharmaceutical  /  Organic Intermediate
1-(5-(Bromomethyl)-2-(difluoromethoxy)phenyl)-2-chloropropan-1-one structure
1-(5-(Bromomethyl)-2-(difluoromethoxy)phenyl)-2-chloropropan-1-one structure

1-(5-(Bromomethyl)-2-(difluoromethoxy)phenyl)-2-chloropropan-1-one

Iupac Name:(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CAS No.:108050-54-0
Molecular Weight:869.147
1. Names and Identifiers
1.1 Name
1-(5-(Bromomethyl)-2-(difluoromethoxy)phenyl)-2-chloropropan-1-one
1.2 CAS No.
108050-54-0
1.3 CID
45357310
1.4 Molecular Formula
C11H9BR2F3O2 (isomer)
1.5 Inchi
InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45?,46-/m1/s1
1.6 InChkey
JTSDBFGMPLKDCD-FXBZMSTBSA-N
1.7 Canonical Smiles
CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC
1.8 Isomers Smiles
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
2. 3D Conformer
3. Properties
3.1 Vapour
0mmHg at 25°C
3.2 Refractive Index
1.545
3.3 Alpha
D23 +12.75° (c = 0.010004 in CHCl3, 5 cm)
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:869.147g/mol
  • Molecular Formula:C11H9BR2F3O2
  • Compound Is Canonicalized:True
  • Exact Mass:868.566
  • Monoisotopic Mass:868.566
  • Complexity:1420
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:186A^2
  • Heavy Atom Count:61
  • Defined Atom Stereocenter Count:18
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:2
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB/PAAAAAAAAAAAAAAAAAAAAAAAAAAsSJAAAAAAAAAAAAAAHgAACAAADTzxgAcCCAMABgCI AqDSCAAAAAAgAAAICAEIAEgbEBYAgQAmQAAH4ACfgYP47OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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