Standard Compound Records

Database Entry: cq_03777

2D-Structure

3D-Structure

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Basic Information

Name:2,5-Dichlorophenol;2,5-DCP
Synonyms:2,5-Dichlorophenol;2,5-DCP;2,5-DICHLOROPHENOL;4-06-00-00942 (Beilstein Handbook Reference);52166-72-0;583-78-8;68938-81-8;BRN 1907692;CCRIS 5903;EINECS 209-520-4;HSDB 4287;NSC 6296;Phenol, 2,5-dichloro-;2,5-dichlorophenol;3,6-dichlorophenol
Molecular Weight:163.00136
Formula:C6H4Cl2O
CAS:52166-72-0;583-78-8;68938-81-8
Isomeric SMILES:C1=CC(=C(C=C1Cl)O)Cl
Canonical SMILES:C1=CC(=C(C=C1Cl)O)Cl
InChI:InChI=1/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
Experimental Water Solubility:2000 mg/L [CHEM INSPECT TEST INST (1992)]
Predicted Water Solubility:2.83 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.06 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.13 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06602
PubChem SID:154728
PubChem CID:66
ChemIDplus:000583788
CHEBI:27929
HMDB:
PDB Component ID:
MetaCyc ID:|25-DICHLOROPHENOL|
UM-BBD ID:|c0545|
BMRB ID:|2_5_dichlorophenol|

NMR related

MMCD Experimental_NMR: expnmr_00687 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3889,11,211123.0N_AN_A121.8
2C3998,12,322131.5N_AN_A129.7
3C3101011,13,433118.0N_AN_A116.8
4C411118,10,544134.0N_AN_A133.9
5C412129,13,655122.5N_AN_A118.5
6C4131310,12,766155.0N_AN_A152.0
7O7713,199N_AN_AN_AN_A
8Cl551177N_AN_AN_AN_A
9Cl661288N_AN_AN_AN_A
10H228N_AN_A6.77N_AN_AN_A
11H339N_AN_A7.04N_AN_AN_A
12H4410N_AN_A6.68N_AN_AN_A
13H117N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:161.96392017
C13N14 Mass data:167.984049197
C12N15 Mass data:161.96392017
C13N15 Mass data:167.984049197

Miscellanea

Order_Status:DONE
Organism:map; ko; bmal243160; bpse28450; mace188937; mlot381; mtbcdc; mtbrv; reut264198; rsph272943; spom246200; ypes187410
Location:Fridge C UW Box 4 J5
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: