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100059-63-0 | Benzoic acid, 4-methoxy-, 2-hydroxy-1-(hydroxymethyl)ethyl ester
CAS No: 100059-63-0 Catalog No: AG0000SI MDL No:
Product Description
Catalog Number:
AG0000SI
Chemical Name:
Benzoic acid, 4-methoxy-, 2-hydroxy-1-(hydroxymethyl)ethyl ester
CAS Number:
100059-63-0
Molecular Formula:
C11H14O5
Molecular Weight:
226.2259
IUPAC Name:
1,3-dihydroxypropan-2-yl 4-methoxybenzoate
InChI:
InChI=1S/C11H14O5/c1-15-9-4-2-8(3-5-9)11(14)16-10(6-12)7-13/h2-5,10,12-13H,6-7H2,1H3
InChI Key:
MTMGPHSLVATSDA-UHFFFAOYSA-N
SMILES:
OCC(OC(=O)c1ccc(cc1)OC)CO
Properties
Complexity:
206
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.084g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
226.228g/mol
Monoisotopic Mass:
226.084g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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