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29385-11-3 | Phenol, (1-methylethyl)dinitro-
CAS No: 29385-11-3 Catalog No: AG002Y8F MDL No:
Product Description
Catalog Number:
AG002Y8F
Chemical Name:
Phenol, (1-methylethyl)dinitro-
CAS Number:
29385-11-3
Molecular Formula:
C9H10N2O5
Molecular Weight:
226.1861
IUPAC Name:
2,4-dinitro-6-propan-2-ylphenol
InChI:
InChI=1S/C9H10N2O5/c1-5(2)7-3-6(10(13)14)4-8(9(7)12)11(15)16/h3-5,12H,1-2H3
InChI Key:
HBYHYLBZPLCIEE-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(ccc(c1[N+](=O)[O-])O)C(C)C
EC Number:
249-592-4
NSC Number:
5735
Properties
Complexity:
283
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.059g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.188g/mol
Monoisotopic Mass:
226.059g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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