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Details
Spectral Data
Additional Data
Download
Molecule
10005868
Chemical name(s)
ALPHA,ALPHA-DICHLORO-TOLUENE
Chemical formula
C
7
H
6
Cl
2
Molecular weight
161.029
Number of double bond equivalents (DBEs)
4.0
Number of all rings, size of smallest set of smallest rings
1, 1
Canonical name(s)
ClC(Cl)c1ccccc1
(SMILES)
(dichloromethyl)benzene (IUPAC from
ACD/Name
)
benzene, (dichloromethyl)- (Index from
ACD/Name
)
InChI=1S/C7H6Cl2/c8-7(9)6-4-2-... (truncated)
(INChI)
CAHQGWAXKLQREW-UHFFFAOYSA-N (InChI Key)
InChI=1/C7H6Cl2/c8-7(9)6-4-2-1... (truncated)
(InChI with fixed H layer)
CAS-Number
98-87-3
Additional information
NCI Database
;
Links from Unichem:
PubChem Compounds;FDA/USP Substance Registration System (SRS);PubChem ('Thomson Pharma' subset);ACToR;SureChEMBL;ACToR;MolPort;ChEMBL;KEGG (Kyoto Encyclopedia of Genes and Genomes) Ligand;eMolecules;Z... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/10005868
13C Spectrum
10014222 Rating: 10
Type
13C
Measurement conditions
Temperature [K]
313
Solvent
Benzene-D6 (C6D6)
Field Strength [MHz]
23
Literature
Additional comments
DKFZ 'spektren' database: BRUKER, 13C DATA BANK, VOL.1/; ; Multiplicities generated automatically from H count
Additional information
Spectrum categories
dkfz spektren database
Spectral Data
Additional Data
Download
Type: 13C Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
expt-0
dkfz spektren database
1
S
140.3
140.4
2
D
126.1
126.1
3
D
128.6
128.6
4
D
129.8
129.7
5
D
128.6
128.6
6
D
126.1
126.1
7
D
71.8
71.9
Spectral Data
Additional Data
Download
Type: 1H Unreported
Atom
Mult.(coupling const.)
Meas.
Shift
2-H
7.560
3-H
4-H
5-H
6-H
7-H
6.695
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