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Home > Nitro Compounds > 13333-49-8
13333-49-8 | Phenol, 4-(methylthio)-2-nitro-
CAS No: 13333-49-8 Catalog No: AG0014O0 MDL No:
Product Description
Catalog Number:
AG0014O0
Chemical Name:
Phenol, 4-(methylthio)-2-nitro-
CAS Number:
13333-49-8
Molecular Formula:
C7H7NO3S
Molecular Weight:
185.2004
IUPAC Name:
4-methylsulfanyl-2-nitrophenol
InChI:
InChI=1S/C7H7NO3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3
InChI Key:
QOVVFTWHKWXRII-UHFFFAOYSA-N
SMILES:
CSc1ccc(c(c1)[N+](=O)[O-])O
Properties
Complexity:
171
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.015g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
185.197g/mol
Monoisotopic Mass:
185.015g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
91.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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