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Home > Nitro Compounds > 816429-25-1
816429-25-1 | Phenol, dimethylnitro-
CAS No: 816429-25-1 Catalog No: AG005JKA MDL No:
Product Description
Catalog Number:
AG005JKA
Chemical Name:
Phenol, dimethylnitro-
CAS Number:
816429-25-1
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
IUPAC Name:
3,4-dimethyl-2-nitrophenol
InChI:
InChI=1S/C8H9NO3/c1-5-3-4-7(10)8(6(5)2)9(11)12/h3-4,10H,1-2H3
InChI Key:
WFOIXZNEMLWJNK-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(O)ccc(c1C)C
Properties
Complexity:
178
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.058g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
167.164g/mol
Monoisotopic Mass:
167.058g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
66A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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