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87568-18-1 | Benzoic acid, 2-chloro-5,6-dihydroxy-3-methyl-, methyl ester
CAS No: 87568-18-1 Catalog No: AG004J92 MDL No:
Product Description
Catalog Number:
AG004J92
Chemical Name:
Benzoic acid, 2-chloro-5,6-dihydroxy-3-methyl-, methyl ester
CAS Number:
87568-18-1
Molecular Formula:
C9H9ClO4
Molecular Weight:
216.6184
IUPAC Name:
methyl 2-chloro-5,6-dihydroxy-3-methylbenzoate
InChI:
InChI=1S/C9H9ClO4/c1-4-3-5(11)8(12)6(7(4)10)9(13)14-2/h3,11-12H,1-2H3
InChI Key:
QPYCHPPSCUWQTL-UHFFFAOYSA-N
SMILES:
COC(=O)c1c(Cl)c(C)cc(c1O)O
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
216.019g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
216.617g/mol
Monoisotopic Mass:
216.019g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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