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Details
Spectral Data
Additional Data
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Molecule
10023004
Chemical name(s)
1-(difluoromethyl)-4-nitrobenzene
Chemical formula
C
7
H
5
NO
2
F
2
Molecular weight
173.117
Number of double bond equivalents (DBEs)
5.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
O=[N+]([O-])c1ccc(cc1)C(F)F
(SMILES)
1-(difluoromethyl)-4-nitrobenz... (truncated)
(IUPAC from
ACD/Name
)
benzene, 1-(difluoromethyl)-4-... (truncated)
(Index from
ACD/Name
)
InChI=1S/C7H5F2NO2/c8-7(9)5-1-... (truncated)
(INChI)
RMHPWPAKPAVHTB-UHFFFAOYSA-N (InChI Key)
InChI=1/C7H5F2NO2/c8-7(9)5-1-3... (truncated)
(InChI with fixed H layer)
CAS-Number
Additional information
Links from Unichem:
ZINC
;
EPA (Environmental Protection Agency) CompTox Dashboard
;
ChEMBL
;
MolPort
;
ChemicalBook
;
PubChem ('Thomson Pharma' subset)
;
SureChEMBL
;
eMolecules
;
ACToR
;
Mcule
;
PubChem Compounds
Molecule keywords
DOI
10.18716/nmrshiftdb2/10023004
13C Spectrum
10063817 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
2181.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories
ocmainz inhouse database
Report incorrect data
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