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116729-21-6 | Propanoic acid, 2-bromo-2-methyl-, 4-nitrophenyl ester
CAS No: 116729-21-6 Catalog No: AG000D56 MDL No:
Product Description
Catalog Number:
AG000D56
Chemical Name:
Propanoic acid, 2-bromo-2-methyl-, 4-nitrophenyl ester
CAS Number:
116729-21-6
Molecular Formula:
C10H10BrNO4
Molecular Weight:
288.0947
IUPAC Name:
(4-nitrophenyl) 2-bromo-2-methylpropanoate
InChI:
InChI=1S/C10H10BrNO4/c1-10(2,11)9(13)16-8-5-3-7(4-6-8)12(14)15/h3-6H,1-2H3
InChI Key:
IYSVNJYVWXNCDV-UHFFFAOYSA-N
SMILES:
O=C(C(Br)(C)C)Oc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
279
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
286.979g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.097g/mol
Monoisotopic Mass:
286.979g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| 4-Nitro-phenyl 2-bromo-2-methyl-propano-ate. | Acta crystallographica. Section E, Structure reports online 20110301 |
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