Standard Compound Records

Database Entry: cq_01767

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3,5-Dichlorocatechol
Synonyms:3,5-Dichlorocatechol;1,2-Benzenediol, 3,5-dichloro-;13673-92-2;3,5-DICHLOROCATECHOL;CCRIS 4063;3,5-dichlorobenzene-1,2-diol
Molecular Weight:179.00076
Formula:C6H4Cl2O2
CAS:13673-92-2
Isomeric SMILES:C1=C(C=C(C(=C1Cl)O)O)Cl
Canonical SMILES:C1=C(C=C(C(=C1Cl)O)O)Cl
InChI:InChI=1/C6H4Cl2O2/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H
Experimental Water Solubility:
Predicted Water Solubility:5.41 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.68 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02933
PubChem SID:168922
PubChem CID:26173
ChemIDplus:013673922
CHEBI:15788
HMDB:
PDB Component ID:
MetaCyc ID:|35-DICHLOROCATECHOL|
UM-BBD ID:|c0290|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00442 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3101011,13,422116.0N_AN_AN_A
2C39911,12,311124.5N_AN_AN_A
3C4111110,9,533129.5N_AN_AN_A
4C4131310,14,755150.0N_AN_AN_A
5C412129,14,644127.0N_AN_AN_A
6C4141413,12,866144.0N_AN_AN_A
7O7713,199N_AN_AN_AN_A
8O8814,21010N_AN_AN_AN_A
9Cl551177N_AN_AN_AN_A
10Cl661288N_AN_AN_AN_A
11H4410N_AN_A6.45N_AN_AN_A
12H339N_AN_A6.67N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A
14H228N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:177.958834793
C13N14 Mass data:183.978963819
C12N15 Mass data:177.958834793
C13N15 Mass data:183.978963819

Miscellanea

Order_Status:DONE
Organism:bur; map; nwi; ko; rha; rle; nwin323098; bbt; bra; dar; pla; reu; tet
Location:Fridge C UW Box 3 F5
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: