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Home > Nitro Compounds > 68701-33-7
68701-33-7 | Benzoic acid, 5-(methylthio)-2-nitro-, methyl ester
CAS No: 68701-33-7 Catalog No: AG00IBV3 MDL No:
Product Description
Catalog Number:
AG00IBV3
Chemical Name:
Benzoic acid, 5-(methylthio)-2-nitro-, methyl ester
CAS Number:
68701-33-7
IUPAC Name:
methyl 5-methylsulfanyl-2-nitrobenzoate
InChI:
InChI=1S/C9H9NO4S/c1-14-9(11)7-5-6(15-2)3-4-8(7)10(12)13/h3-5H,1-2H3
InChI Key:
DSKMUYXBYABZPH-UHFFFAOYSA-N
Properties
Complexity:
253
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.025g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.234g/mol
Monoisotopic Mass:
227.025g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
97.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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