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207291-58-5 | Benzoic acid, 3,5-dichloro-4-hydroxy-, ethyl ester, hydrate (1:?)
CAS No: 207291-58-5 Catalog No: AG002IXI MDL No:
Product Description
Catalog Number:
AG002IXI
Chemical Name:
Benzoic acid, 3,5-dichloro-4-hydroxy-, ethyl ester, hydrate (1:?)
CAS Number:
207291-58-5
Molecular Formula:
C9H10Cl2O4
Molecular Weight:
253.0793
IUPAC Name:
ethyl 3,5-dichloro-4-hydroxybenzoate;hydrate
InChI:
InChI=1S/C9H8Cl2O3.H2O/c1-2-14-9(13)5-3-6(10)8(12)7(11)4-5;/h3-4,12H,2H2,1H3;1H2
InChI Key:
ZSWYUTGPAKJZFM-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(Cl)c(c(c1)Cl)O.O
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.996g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
253.075g/mol
Monoisotopic Mass:
251.996g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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