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115482-85-4 | 1,2-Ethanediol, 1-phenyl-, 1-propanoate, (S)- (9CI)
CAS No: 115482-85-4 Catalog No: AG000G1Q MDL No:
Product Description
Catalog Number:
AG000G1Q
Chemical Name:
1,2-Ethanediol, 1-phenyl-, 1-propanoate, (S)- (9CI)
CAS Number:
115482-85-4
Molecular Formula:
C11H16O4
Molecular Weight:
212.2423
IUPAC Name:
1-phenylethane-1,2-diol;propanoic acid
InChI:
InChI=1S/C8H10O2.C3H6O2/c9-6-8(10)7-4-2-1-3-5-7;1-2-3(4)5/h1-5,8-10H,6H2;2H2,1H3,(H,4,5)
InChI Key:
XMVVFXUPSUDOLW-UHFFFAOYSA-N
SMILES:
OC[C@H](c1ccccc1)O.CCC(=O)O
Properties
Complexity:
127
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.105g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
212.245g/mol
Monoisotopic Mass:
212.105g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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