Standard Compound Records

Database Entry: cq_01602

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:2,4-Dichlorophenol
Synonyms:2,4-Dichlorophenol;1-Hydroxy-2,4-dichlorobenzene;120-83-2;2,4-DCP;2,4-DICHLOROPHENOL;2,4-Dichlorohydroxybenzene;2,4-Dichlorophenol [Polychlorophenols and their sodium salts];3757-76-4;4,6-Dichlorophenol;4-06-00-00885 (Beilstein Handbook Reference);50884-30-5;AI3-00078;BRN 0742467;CCRIS 657;EINECS 204-429-6;HSDB 1139;NCI-C55345;NSC 2879;Phenol, 2,4-dichloro-;RCRA waste no. U081;RCRA waste number U081;2,4-dichlorophenol;1,3-Dichloro-4-hydroxybenzene;2,4-Dichlorophenate;2,4-Dichlorophenic acid;2,4-dichloro-Phenol;DCP
Molecular Weight:163.00136
Formula:C6H4Cl2O
CAS:120-83-2;3757-76-4;50884-30-5
Isomeric SMILES:C1=CC(=C(C=C1Cl)Cl)O
Canonical SMILES:C1=CC(=C(C=C1Cl)Cl)O
InChI:InChI=1/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
Experimental Water Solubility:4.5 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:2.51 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.06 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.14 [Predicted by ALOGPS]; 2.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02625
PubChem SID:151604
PubChem CID:8449
ChemIDplus:000120832
CHEBI:16738
HMDB:|HMDB04811|
PDB Component ID:
MetaCyc ID:|24-DICHLOROPHENOL|
UM-BBD ID:|c0289|
BMRB ID:|2_4_dichlorophenol|

NMR related

MMCD Experimental_NMR: expnmr_00705 ||

HMDB_EXPERIMENTAL_HSQC: HMDB04811||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C38810,11,211128.5N_AN_A128.8
2C310108,13,422118.5N_AN_A117.3
3C39911,12,333132.0N_AN_A128.7
4C411118,9,544128.5N_AN_A125.8
5C4131310,12,766151.5N_AN_A150.3
6C412129,13,655125.5N_AN_A120.6
7O7713,199N_AN_AN_AN_A
8Cl551177N_AN_AN_AN_A
9Cl661288N_AN_AN_AN_A
10H228N_AN_A6.98N_AN_AN_A
11H4410N_AN_A6.61N_AN_AN_A
12H339N_AN_A7.11N_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:bur; map; nwi; ko; rha; rle; hsa; nwin323098; bbt; bra; dar; pla; reu; tet
Location:Fridge C UW Box 3 C1
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: