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1292836-20-4 | 1,4-Butanediol, 1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-, (1S,4S)-
CAS No: 1292836-20-4 Catalog No: AG000Z1A MDL No:
Product Description
Catalog Number:
AG000Z1A
Chemical Name:
1,4-Butanediol, 1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-, (1S,4S)-
CAS Number:
1292836-20-4
Molecular Formula:
C16H12Cl2F2N2O6
Molecular Weight:
437.1791
IUPAC Name:
(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol
InChI:
InChI=1S/C16H12Cl2F2N2O6/c17-9-5-11(19)7(3-13(9)21(25)26)15(23)1-2-16(24)8-4-14(22(27)28)10(18)6-12(8)20/h3-6,15-16,23-24H,1-2H2/t15-,16-/m0/s1
InChI Key:
CAXZNRBDCSSKBX-HOTGVXAUSA-N
SMILES:
O[C@H](c1cc([N+](=O)[O-])c(cc1F)Cl)CC[C@@H](c1cc([N+](=O)[O-])c(cc1F)Cl)O
EC Number:
807-118-9
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
436.004g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
437.177g/mol
Monoisotopic Mass:
436.004g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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