Marvin  01261214292D          

 11 11  0  0  0  0            999 V2000
   12.3639   -9.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3639   -9.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6494   -8.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6494  -10.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349   -9.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349   -9.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6493   -7.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638   -7.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6493  -11.1921    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9348  -11.6046    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3638  -11.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
  4  9  1  0  0  0  0
M  CHG  2   9   1  10  -1
M  END
> <ID>
CHEBI:41214

> <NAME>
4-nitrobenzyl alcohol

> <DEFINITION>
A member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group.

> <STAR>
3

> <SYNONYM>
PARANITROBENZYL ALCOHOL; p-nitrobenzyl alcohol; p-(hydroxymethyl)nitrobenzene; 4-nitrobenzyl alcohol; 4-Nitrobenzenemethanol

> <IUPAC_NAME>
(4-nitrophenyl)methanol

> <FORMULA>
C7H7NO3

> <MASS>
153.13540

> <MONOISOTOPIC_MASS>
153.04259

> <CHARGE>
0

> <SMILES>
OCc1ccc(cc1)[N+]([O-])=O

> <INCHI>
InChI=1S/C7H7NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,9H,5H2

> <INCHIKEY>
JKTYGPATCNUWKN-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
619-73-8

> <REAXYS_REGISTRY_NUMBER>
1424026

> <CHEMIDPLUS>
619-73-8

> <METACYC_ACCESSION>
CPD-702

> <NIST_CHEMISTRY_WEBBOOK>
619-73-8

> <PDBECHEM_ACCESSION>
BPN

> <PUBMED_CITATION>
1650428; 22081126; 6141911; 9223277

$$$$