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898757-20-5 | 3'-Bromo-4'-chloro-3-(1,3-dioxan-2-yl)propiophenone
CAS No: 898757-20-5 Catalog No: AG01EYTJ MDL No:
Product Description
Catalog Number:
AG01EYTJ
Chemical Name:
3'-Bromo-4'-chloro-3-(1,3-dioxan-2-yl)propiophenone
CAS Number:
898757-20-5
Molecular Formula:
C13H14BrClO3
Molecular Weight:
333.6055
IUPAC Name:
1-(3-bromo-4-chlorophenyl)-3-(1,3-dioxan-2-yl)propan-1-one
InChI:
InChI=1S/C13H14BrClO3/c14-10-8-9(2-3-11(10)15)12(16)4-5-13-17-6-1-7-18-13/h2-3,8,13H,1,4-7H2
InChI Key:
LQQYEFHHJAKJMH-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(c(c1)Br)Cl)CCC1OCCCO1
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.981g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
333.606g/mol
Monoisotopic Mass:
331.981g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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