Standard Compound Records

Database Entry: cq_10133

2D-Structure

3D-Structure

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Basic Information

Name:Dichlorophen;2,2'-Methylenebis(4-chlorophenol)
Synonyms:Dichlorophen;2,2'-Methylenebis(4-chlorophenol);((Dihydroxydichloro)diphenyl)methane;2,2'-Dihydroxy-5,5'-dichlorodiphenylmethane;2,2'-Methylenebis-(4-chlorophenol);4,4'-Dichloro-2,2'-methylenediphenol;4-06-00-06658 (Beilstein Handbook Reference);5,5'-Dichloro-2,2'-dihydroxydiphenylmethane;8017-86-5;97-23-4;AI3-02370;Anthiphen;Antifen;Antiphen;BRN 1884514;Bis(2-hydroxy-5-chlorophenyl)methane;Bis(5-chlor-2-hydroxyphenyl)-methan [German];Bis(5-chloro-2-hydroxyphenyl)methane;Bis(chlorohydroxyphenyl)methane;Bis-2-hydroxy-5-chlorfenylmethan [Czech];CCRIS 6060;Caswell No. 563;Cordocel;DDDM;DDM;DDM (VAN);DICHLOROPHENE;Di-(5-chloro-2-hydroxyphenyl)methane;Di-phentane-70;Dicestal;Dichloorfeen [Dutch];Dichlorofen;Dichlorofen [Czech];Dichlorophen B;Dichlorophen [BAN:DCF:INN];Dichlorophen [BSI:ISO];Dichlorophene 10;Dichlorophene [INN-French];Dichlorophene [ISO-French];Dichlorophenum [INN-Latin];Dichlorphen;Diclorofeno [INN-Spanish];Didroxan;Didroxane;Difentan;Diphenthane 70;EINECS 202-567-1;EPA Pesticide Chemical Code 055001;Embephen;Fungicide GM;Fungicide M;G 4;G 4 (VAN);G-4;Gefir;Gingivit;Giv Gard G 4-40;HSDB 6033;Halenol;Hyosan;Korium;NSC 38642;O,O-Methyleen-bis(4-chloorfenol) [Dutch];O,O-Metilen-bis(4-cloro-fenolo) [Italian];Palacel;Panacide;Parabis;Phenol, 2,2'-methylenebis(4-chloro-;Plath-lyse;Prevental;Preventol GD;Preventol GDC;Sandocide;Sindar G 4;Super mosstox;Taeniatol;Teniathane;Teniatol;Teniotol;Trivex;Vermithana;Wespuril;4-chloro-2-[(5-chloro-2-hydroxy-phenyl)methyl]phenol
Molecular Weight:269.1233
Formula:C13H10Cl2O2
CAS:8017-86-5;97-23-4
Isomeric SMILES:C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O
Canonical SMILES:C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O
InChI:InChI=1/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
Experimental Water Solubility:30 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.44 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):4.26 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.95 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14292
PubChem SID:150386
PubChem CID:3037
ChemIDplus:000097234
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C315817,21,311127.5N_AN_AN_A
2C316818,22,421127.5N_AN_AN_A
3C317915,23,533118.0N_AN_AN_A
4C318916,24,643118.0N_AN_AN_A
5C3191021,25,766129.5N_AN_AN_A
6C3201022,26,876129.5N_AN_AN_A
7C2271425,26,9,105532.4N_AN_AN_A
8C4211115,19,111010127.5N_AN_AN_A
9C4221116,20,121110127.5N_AN_AN_A
10C4231217,25,131212153.5N_AN_AN_A
11C4241218,26,141312153.5N_AN_AN_A
12C4251319,27,2388131.0N_AN_AN_A
13C4261320,27,2498131.0N_AN_AN_A
14O13723,11616N_AN_AN_AN_A
15O14724,21716N_AN_AN_AN_A
16Cl116211414N_AN_AN_AN_A
17Cl126221514N_AN_AN_AN_A
18H9527N_AN_A3.96N_AN_AN_A
19H10527N_AN_A3.96N_AN_AN_A
20H3215N_AN_A6.91N_AN_AN_A
21H4216N_AN_A6.91N_AN_AN_A
22H5317N_AN_A6.55N_AN_AN_A
23H6318N_AN_A6.55N_AN_AN_A
24H7419N_AN_A7.07N_AN_AN_A
25H8420N_AN_A7.07N_AN_AN_A
26H1113N_AN_A9.83N_AN_AN_A
27H2114N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:268.005784985
C13N14 Mass data:281.049397877
C12N15 Mass data:268.005784985
C13N15 Mass data:281.049397877

Miscellanea

Order_Status:DONE
Organism:
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Data Source:kegg
Similar Structure:
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