NMRShiftDB - open nmr database on the web

Details

Spectral Data

Additional Data

Molecule	10009263
Chemical name(s)	BENZOIC ACID,2,5-DIHYDROXY
Chemical formula	C₇H₆O₄
Molecular weight	154.12
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=C(O)c1cc(O)ccc1(O) (SMILES) 2,5-dihydroxybenzoic acid (IUPAC from ACD/Name) benzoic acid, 2,5-dihydroxy- (Index from ACD/Name) InChI=1/C7H6O4/c8-4-1-2-6(9)5(... (truncated) (INChI) WXTMDXOMEHJXQO-UHFFFAOYAO (InChI Key)
CAS-Number	4955-90-2
Additional information	NCI Database; Deposition in PubChem; Compound in PubChem;
Molecule keywords
Spectrum	20084778 Rating: 10
Type	13C
Measurement conditions
Assignment Method	Unreported
Field Strength [MHz]	Unreported
Temperature [K]	Unreported
Solvent	Unreported
Literature
Additional comments	6547.MOL.2; Multiplicities generated automatically from H count
Additional information
Spectrum categories	ocmainz inhouse-2

Spectrum	117039 Rating: 10
Type	13C
Measurement conditions
Assignment Method	Unreported
Field Strength [MHz]	Unreported
Temperature [K]	Unreported
Solvent	Unreported
Literature
Additional comments	10579.MOL.2; multplicities generated from proton count
Additional information
Spectrum categories	ocmainz inhouse-2

Spectrum	10014879 Rating: 10
Type	13C
Measurement conditions
Temperature [K]	298
Solvent	Dimethylsulphoxide-D6 (DMSO-D6, C2D6SO))
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