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1022112-25-9 | Benzeneacetic acid, α-acetyl-2,3-difluoro-6-nitro-, 1,1-dimethylethyl ester
CAS No: 1022112-25-9 Catalog No: AG0006XZ MDL No:MFCD12755704
Product Description
Catalog Number:
AG0006XZ
Chemical Name:
Benzeneacetic acid, α-acetyl-2,3-difluoro-6-nitro-, 1,1-dimethylethyl ester
CAS Number:
1022112-25-9
Molecular Formula:
C14H15F2NO5
Molecular Weight:
315.2694
MDL Number:
MFCD12755704
IUPAC Name:
tert-butyl 2-(2,3-difluoro-6-nitrophenyl)-3-oxobutanoate
InChI:
InChI=1S/C14H15F2NO5/c1-7(18)10(13(19)22-14(2,3)4)11-9(17(20)21)6-5-8(15)12(11)16/h5-6,10H,1-4H3
InChI Key:
FLAICFLHBGZSNN-UHFFFAOYSA-N
SMILES:
CC(=O)C(c1c(F)c(F)ccc1[N+](=O)[O-])C(=O)OC(C)(C)C
Properties
Complexity:
457
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
315.092g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
315.273g/mol
Monoisotopic Mass:
315.092g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
89.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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