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1218910-61-2 | Benzoic acid, 2-(chloromethyl)-3-nitro-, methyl ester
CAS No: 1218910-61-2 Catalog No: AG0016C4 MDL No:
Product Description
Catalog Number:
AG0016C4
Chemical Name:
Benzoic acid, 2-(chloromethyl)-3-nitro-, methyl ester
CAS Number:
1218910-61-2
Molecular Formula:
C9H8ClNO4
Molecular Weight:
229.6171
IUPAC Name:
methyl 2-(chloromethyl)-3-nitrobenzoate
InChI:
InChI=1S/C9H8ClNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
InChI Key:
OGMCDJBYZAKJTP-UHFFFAOYSA-N
SMILES:
COC(=O)c1cccc(c1CCl)[N+](=O)[O-]
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.014g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.616g/mol
Monoisotopic Mass:
229.014g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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