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88039-52-5 | 2-Propenoic acid, 2-(bromomethyl)-3-(4-nitrophenyl)-, ethyl ester, (Z)-
CAS No: 88039-52-5 Catalog No: AG004GFD MDL No:
Product Description
Catalog Number:
AG004GFD
Chemical Name:
2-Propenoic acid, 2-(bromomethyl)-3-(4-nitrophenyl)-, ethyl ester, (Z)-
CAS Number:
88039-52-5
Molecular Formula:
C12H12BrNO4
Molecular Weight:
314.1320
IUPAC Name:
ethyl 2-(bromomethyl)-3-(4-nitrophenyl)prop-2-enoate
InChI:
InChI=1S/C12H12BrNO4/c1-2-18-12(15)10(8-13)7-9-3-5-11(6-4-9)14(16)17/h3-7H,2,8H2,1H3
InChI Key:
YYPWYZTVUZMGDG-UHFFFAOYSA-N
SMILES:
BrC/C(=C\c1ccc(cc1)[N+](=O)[O-])/C(=O)OCC
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
312.995g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.135g/mol
Monoisotopic Mass:
312.995g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.2
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