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13170-28-0 | Benzoic acid, 4-nitroso-, methyl ester
CAS No: 13170-28-0 Catalog No: AG000ZLG MDL No:
Product Description
Catalog Number:
AG000ZLG
Chemical Name:
Benzoic acid, 4-nitroso-, methyl ester
CAS Number:
13170-28-0
Molecular Formula:
C8H7NO3
Molecular Weight:
165.1461
IUPAC Name:
methyl 4-nitrosobenzoate
InChI:
InChI=1S/C8H7NO3/c1-12-8(10)6-2-4-7(9-11)5-3-6/h2-5H,1H3
InChI Key:
CAFWWZWJFFJXTF-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)N=O
Properties
Complexity:
173
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
165.043g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
165.148g/mol
Monoisotopic Mass:
165.043g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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