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Home > Bromides > 1300026-96-3
1300026-96-3 | Benzeneacetic acid, 4-bromo-α-cyano-2-nitro-, methyl ester
CAS No: 1300026-96-3 Catalog No: AG000TVI MDL No:MFCD22383665
Product Description
Catalog Number:
AG000TVI
Chemical Name:
Benzeneacetic acid, 4-bromo-α-cyano-2-nitro-, methyl ester
CAS Number:
1300026-96-3
Molecular Formula:
C10H7BrN2O4
Molecular Weight:
299.0776
MDL Number:
MFCD22383665
IUPAC Name:
methyl 2-(4-bromo-2-nitrophenyl)-2-cyanoacetate
InChI:
InChI=1S/C10H7BrN2O4/c1-17-10(14)8(5-12)7-3-2-6(11)4-9(7)13(15)16/h2-4,8H,1H3
InChI Key:
XELIHMNUPKTJHA-UHFFFAOYSA-N
SMILES:
N#CC(c1ccc(cc1[N+](=O)[O-])Br)C(=O)OC
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
297.959g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
299.08g/mol
Monoisotopic Mass:
297.959g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
95.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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