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597563-44-5 | Benzoic acid, 3-(bromomethyl)-5-nitro-, methyl ester
CAS No: 597563-44-5 Catalog No: AG01F8MB MDL No:
Product Description
Catalog Number:
AG01F8MB
Chemical Name:
Benzoic acid, 3-(bromomethyl)-5-nitro-, methyl ester
CAS Number:
597563-44-5
Molecular Formula:
C9H8BrNO4
Molecular Weight:
274.0681
IUPAC Name:
methyl 3-(bromomethyl)-5-nitrobenzoate
InChI:
InChI=1S/C9H8BrNO4/c1-15-9(12)7-2-6(5-10)3-8(4-7)11(13)14/h2-4H,5H2,1H3
InChI Key:
XGCWUWVJPDMDMG-UHFFFAOYSA-N
SMILES:
BrCc1cc(cc(c1)[N+](=O)[O-])C(=O)OC
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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