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100487-82-9 | Benzeneacetic acid, 4-bromo-2-nitro-, methyl ester
CAS No: 100487-82-9 Catalog No: AG00023A MDL No:MFCD09027267
Product Description
Catalog Number:
AG00023A
Chemical Name:
Benzeneacetic acid, 4-bromo-2-nitro-, methyl ester
CAS Number:
100487-82-9
Molecular Formula:
C9H8BrNO4
Molecular Weight:
274.0681
MDL Number:
MFCD09027267
IUPAC Name:
methyl 2-(4-bromo-2-nitrophenyl)acetate
InChI:
InChI=1S/C9H8BrNO4/c1-15-9(12)4-6-2-3-7(10)5-8(6)11(13)14/h2-3,5H,4H2,1H3
InChI Key:
KHXUTOLCCFWPDH-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1ccc(cc1[N+](=O)[O-])Br
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.964g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.07g/mol
Monoisotopic Mass:
272.964g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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