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Details
Spectral Data
Additional Data
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Molecule
20028917
Chemical name(s)
Chloromethane
Chemical formula
CH
3
Cl
Molecular weight
50.4875
Number of double bond equivalents (DBEs)
0.0
Number of all rings, size of smallest set of smallest rings
0, 0
Canonical name(s)
CCl
(SMILES)
chloromethane (IUPAC from
ACD/Name
)
methane, chloro- (Index from
ACD/Name
)
InChI=1S/CH3Cl/c1-2/h1H3 (INChI)
NEHMKBQYUWJMIP-UHFFFAOYSA-N (InChI Key)
InChI=1/CH3Cl/c1-2/h1H3 (InChI with fixed H layer)
CAS-Number
74-87-3
Additional information
wikidata
;
ChEBI
;
Links from Unichem:
FDA/USP Substance Registration System (SRS);ACToR;PubChem Compounds;PubChem ('Thomson Pharma' subset);ACToR;Brenda;Brenda;ChemicalBook;Brenda;Brenda;Metabolights;Rhea;KEGG (Kyoto Encyclopedia of Genes... (truncated)
Molecule keywords
DOI
10.18716/nmrshiftdb2/20028917
1H Spectrum
20168808 Rating: 10
Type
1H
Measurement conditions
Temperature [K]
Unreported
Solvent
Unreported
Field Strength [MHz]
Unreported
Assignment Method
Unreported
Literature
Additional comments
Additional information
http://www.usm.maine.edu/~newton/Chy251_253/Lectures/Polarity/NMR1.html
Spectrum categories
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Meas.
Shift
Prediction 0
acd_lotusv7
Prediction 1
hose_lotusv7
1
Q
25.54
25.32
25.54
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Speclib
Prediction 1
hose_lotusv7
1
Q
25.32
25.54
25.54
Spectral Data
Additional Data
Download
Type: 13C
Atom
Mult.(coupling const.)
Prediction
Shift
expt-0
Speclib
Prediction 1
acd_lotusv7
1
Q
25.54
25.54
25.32
Report incorrect data
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