Standard Compound Records

Database Entry: cq_03934

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:trans-1,2-Dichloroethene;trans-Acetylene dichloride
Synonyms:trans-1,2-Dichloroethene;trans-Acetylene dichloride;540-59-0;C06791;1,2-dichloroethylene;1,2-dichloroethene;(E)-1,2-dichloroethene;(E)-1,2-dichloroethylene;1,2-Dichloroethylene (trans);1,2-trans-dichloroethylene;Dichloroethylene-trans;trans-1,2-DCE;trans-Dichloroethene;trans-dichloroethylene
Molecular Weight:96.94328
Formula:C2H2Cl2
CAS:540-59-0;156-60-5
Isomeric SMILES:C(=C\Cl)/Cl
Canonical SMILES:C(=CCl)Cl
InChI:InChI=1/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+
Experimental Water Solubility:3500 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:6.40 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.00 [HANSCH,C ET AL. (1995); isomer avg.]
Predicted LogP(octanol-water):1.85 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06791
PubChem SID:9011
PubChem CID:638186
ChemIDplus:
CHEBI:29027
HMDB:
PDB Component ID:
MetaCyc ID:|DICHLOROETHENE|
UM-BBD ID:|c0034|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3536,3,111120.0N_AN_A119.9
2C3635,4,221120.0N_AN_A119.9
3Cl32533N_AN_AN_AN_A
4Cl42643N_AN_AN_AN_A
5H115N_AN_A6.51N_AN_A6.4
6H216N_AN_A6.51N_AN_A6.4

Mass Spectra related

C12N14 Mass data:95.9533554842
C13N14 Mass data:97.9600651598
C12N15 Mass data:95.9533554842
C13N15 Mass data:97.9600651598

Miscellanea

Order_Status:DONE
Organism:map; ko; deth61435
Location:Fridge C UW Box 5 D4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:|cq_03935|
Comments: