13658
  CDK     0422211046

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.3645    0.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0 
  1  5  1  0  0  0  0 
  2  9  1  0  0  0  0 
  3  9  2  0  0  0  0 
  4  6  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5  7  2  0  0  0  0 
  5  8  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
 10 12  2  0  0  0  0 
 11 12  1  0  0  0  0 
M  END
> <ID>
CHEBI:169988

> <NAME>
2-Phenoxypropionic acid

> <STAR>
2

> <IUPAC_NAME>
2-phenoxypropanoic acid

> <FORMULA>
C9H10O3

> <MASS>
166.176

> <MONOISOTOPIC_MASS>
166.06299

> <CHARGE>
0

> <SMILES>
O(C(C)C(O)=O)C1=CC=CC=C1

> <INCHI>
InChI=1S/C9H10O3/c1-7(9(10)11)12-8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)

> <INCHIKEY>
SXERGJJQSKIUIC-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
940-31-8

> <CHEMIDPLUS>
940-31-8

$$$$