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101981-89-9 | 1,4-Benzenediol, 2-chloro-, monoacetate (9CI)
CAS No: 101981-89-9 Catalog No: AG000662 MDL No:
Product Description
Catalog Number:
AG000662
Chemical Name:
1,4-Benzenediol, 2-chloro-, monoacetate (9CI)
CAS Number:
101981-89-9
Molecular Formula:
C8H9ClO4
Molecular Weight:
204.6077
IUPAC Name:
acetic acid;2-chlorobenzene-1,4-diol
InChI:
InChI=1S/C6H5ClO2.C2H4O2/c7-5-3-4(8)1-2-6(5)9;1-2(3)4/h1-3,8-9H;1H3,(H,3,4)
InChI Key:
QSQKSKAXZSLOHB-UHFFFAOYSA-N
SMILES:
Oc1ccc(c(c1)Cl)O.CC(=O)O
Properties
Complexity:
128
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
204.019g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
204.606g/mol
Monoisotopic Mass:
204.019g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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