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1143026-45-2 | Benzoic acid, 2-chloro-4-methyl-5-nitro-, methyl ester
CAS No: 1143026-45-2 Catalog No: AG000B15 MDL No:MFCD16875898
Product Description
Catalog Number:
AG000B15
Chemical Name:
Benzoic acid, 2-chloro-4-methyl-5-nitro-, methyl ester
CAS Number:
1143026-45-2
Molecular Formula:
C9H8ClNO4
Molecular Weight:
229.6171
MDL Number:
MFCD16875898
IUPAC Name:
methyl 2-chloro-4-methyl-5-nitrobenzoate
InChI:
InChI=1S/C9H8ClNO4/c1-5-3-7(10)6(9(12)15-2)4-8(5)11(13)14/h3-4H,1-2H3
InChI Key:
MYJAKYQVMDBEOM-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc([N+](=O)[O-])c(cc1Cl)C
Properties
Complexity:
265
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:
2
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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