NMRShiftDB - open nmr database on the web

Details

Spectral Data

Additional Data

Molecule	10006115
Chemical name(s)	BENZALDEHYDE,4-NITRO MFC7 H5 N1 O3
Chemical formula	C₇H₅NO₃
Molecular weight	151.119
Number of double bond equivalents (DBEs)	6.0
Number of all rings, size of smallest set of smallest rings	1, 1
Canonical name(s)	O=Cc1ccc(cc1)[N+](=O)[O-] (SMILES) 4-nitrobenzaldehyde (IUPAC from ACD/Name) benzaldehyde, 4-nitro- (Index from ACD/Name) InChI=1/C7H5NO3/c9-5-6-1-3-7(4... (truncated) (INChI) BXRFQSNOROATLV-UHFFFAOYAO (InChI Key)
CAS-Number	555-16-8
Additional information	NCI Database; Deposition in PubChem; Compound in PubChem;
Molecule keywords
Spectrum	20081668 Rating: 10
Type	13C
Measurement conditions
Assignment Method	Unreported
Field Strength [MHz]	Unreported
Temperature [K]	Unreported
Solvent	Unreported
Literature
Additional comments	6004.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories	ocmainz inhouse-2

Spectrum	10014482 Rating: 10
Type	13C
Measurement conditions
Temperature [K]	298
Solvent	Chloroform-D1 (CDCl3)
Field Strength [MHz]	Unreported
Literature
Additional comments	DKFZ 'spektren' database: TMS/; No temperature information available, assumed 298 K.; Multiplicities generated automatically from H count
Additional information
Spectrum categories	dkfz spektren database

Spectrum	10037919 Rating: 10
Type	13C
Measurement conditions
Assignment Method	Unreported
Field Strength [MHz]	Unreported
Temperature [K]	Unreported
Solvent	Unreported
Literature	S. Berger;S. Braun;H.-O. Kalinowski: 13-C-NMR-Spektroskopie, New York: Thieme Verlag 1984.
Additional comments	220.MOL; Multiplicities generated automatically from H count
Additional information
Spectrum categories