Standard Compound Records

Database Entry: cq_04165

2D-Structure

3D-Structure

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Basic Information

Name:1,4-Dichlorobenzene;p-Dichlorobenzene
Synonyms:1,4-Dichlorobenzene;p-Dichlorobenzene;1,4-DICHLOROBENZENE;1,4-Dichloorbenzeen [Dutch];1,4-Dichlor-benzol [German];1,4-Diclorobenzene [Italian];106-46-7;4-Dichlorobenzene;AI3-00050;AI3-0050;Benzene, 1,4-dichloro-;Benzene, p-dichloro-;CCRIS 307;Caswell No. 632;Di-chloricide;Dichlorobenzene;EINECS 203-400-5;EPA Pesticide Chemical Code 061501;Evola;Globol;HSDB 523;NCI-C54955;NSC 36935;Para crystals;Paracide;Paradi;Paradichlorbenzol [German];Paradichlorobenzene;Paradichlorobenzol;Paradow;Paramoth;Paranuggets;Persia-perazol;RCRA waste no. D027;RCRA waste no. U072;RCRA waste number U070;RCRA waste number U071;RCRA waste number U072;Santochlor;p-Chlorophenyl chloride;p-Dichloorbenzeen [Dutch];p-Dichlorbenzol [German];p-Dichlorobenzol;p-Diclorobenzene [Italian];1,4-dichlorobenzene;DCB;Dichloricide;PARA;para-Dichlorobenzene;Para-zene;PDB;PDCB;Dichlorocide
Molecular Weight:147.00196
Formula:C6H4Cl2
CAS:106-46-7
Isomeric SMILES:C1=CC(=CC=C1Cl)Cl
Canonical SMILES:C1=CC(=CC=C1Cl)Cl
InChI:InChI=1/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H
Experimental Water Solubility:81.3 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.14 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.44 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.46 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07092
PubChem SID:150907
PubChem CID:4685
ChemIDplus:000106467
CHEBI:28618
HMDB:
PDB Component ID:
MetaCyc ID:|14-DICHLOROBENZENE|
UM-BBD ID:|c0593|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3738,11,111130.0N_AN_A130.3
2C3837,12,221130.0N_AN_A130.3
3C39310,11,331130.0N_AN_A130.3
4C31039,12,441130.0N_AN_A130.3
5C41147,9,555132.5N_AN_A132.7
6C41248,10,665132.5N_AN_A132.7
7Cl521177N_AN_AN_AN_A
8Cl621287N_AN_AN_AN_A
9H117N_AN_A7.21N_AN_AN_A
10H218N_AN_A7.21N_AN_AN_A
11H319N_AN_A7.21N_AN_AN_A
12H4110N_AN_A7.21N_AN_AN_A

Mass Spectra related

C12N14 Mass data:145.969005548
C13N14 Mass data:151.989134575
C12N15 Mass data:145.969005548
C13N15 Mass data:151.989134575

Miscellanea

Order_Status:DONE
Organism:map; ko; babo262698; bjap224911; bpse28450; ceff196164; cglu196627; daro159087; gmet269799; lpne272624; mace188937; mlep1769; nmul323848; parc259536; pmar74547; reut264198; tden292415; vvul216895
Location:Fridge C UW Box 5 E5
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: